4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one

C88H91F3N18O7 — CID 167232831

IUPAC4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one
SMILESCC(CC1CN(c2ccc(Nc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4F)nc4cc[nH]c(=O)c34)nc2)CCC1O)c1ccc(F)c(-c2cc(Nc3ccc(N4[C@@H](Cc5c(CN6CCCCC6)ccc(-c6cc(Nc7ccc(N8CCC(O)CC8)cn7)c7c(=O)[nH]ccc7n6)c5F)COC[C@@H]4C)cn3)c3c(=O)[nH]ccc3n2)c1
InChIInChI=1S/C88H91F3N18O7/c1-51(37-56-48-108(32-24-77(56)111)58-11-17-79(96-45-58)101-74-41-71(98-68-19-25-92-85(112)81(68)74)62-13-7-54(39-67(62)90)88(115)107-35-33-104(3)34-36-107)53-9-15-66(89)65(38-53)73-43-76(83-70(100-73)21-27-94-87(83)114)103-80-18-12-59(46-97-80)109-52(2)49-116-50-60(109)40-64-55(47-105-28-5-4-6-29-105)8-14-63(84(64)91)72-42-75(82-69(99-72)20-26-93-86(82)113)102-78-16-10-57(44-95-78)106-30-22-61(110)23-31-106/h7-21,25-27,38-39,41-46,51-52,56,60-61,77,110-111H,4-6,22-24,28-37,40,47-50H2,1-3H3,(H,92,112)(H,93,113)(H,94,114)(H,95,99,102)(H,96,98,101)(H,97,100,103)/t51?,52-,56?,60-,77?/m0/s1
InChIKeyHPBWJIBFZPBGJU-FHJNHJLFSA-N
MW1569.81 g/mol
LogP12.78
Rot. Bonds20

About 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one

4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one (PubChem CID 167232831) has the molecular formula C88H91F3N18O7 and a molecular weight of 1569.81 g/mol. Its IUPAC name is 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one
PubChem CID167232831
Molecular FormulaC88H91F3N18O7
Molecular Weight1569.81 g/mol
Exact Mass1568.73
IUPAC Name4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one
SMILESCC(CC1CN(c2ccc(Nc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4F)nc4cc[nH]c(=O)c34)nc2)CCC1O)c1ccc(F)c(-c2cc(Nc3ccc(N4[C@@H](Cc5c(CN6CCCCC6)ccc(-c6cc(Nc7ccc(N8CCC(O)CC8)cn7)c7c(=O)[nH]ccc7n6)c5F)COC[C@@H]4C)cn3)c3c(=O)[nH]ccc3n2)c1
InChIInChI=1S/C88H91F3N18O7/c1-51(37-56-48-108(32-24-77(56)111)58-11-17-79(96-45-58)101-74-41-71(98-68-19-25-92-85(112)81(68)74)62-13-7-54(39-67(62)90)88(115)107-35-33-104(3)34-36-107)53-9-15-66(89)65(38-53)73-43-76(83-70(100-73)21-27-94-87(83)114)103-80-18-12-59(46-97-80)109-52(2)49-116-50-60(109)40-64-55(47-105-28-5-4-6-29-105)8-14-63(84(64)91)72-42-75(82-69(99-72)20-26-93-86(82)113)102-78-16-10-57(44-95-78)106-30-22-61(110)23-31-106/h7-21,25-27,38-39,41-46,51-52,56,60-61,77,110-111H,4-6,22-24,28-37,40,47-50H2,1-3H3,(H,92,112)(H,93,113)(H,94,114)(H,95,99,102)(H,96,98,101)(H,97,100,103)/t51?,52-,56?,60-,77?/m0/s1
InChIKeyHPBWJIBFZPBGJU-FHJNHJLFSA-N
XLogP12.78
TPSA298.21 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001569.81
LogP ≤ 512.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one?
The IUPAC name of 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one (CID 167232831) is 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one is CC(CC1CN(c2ccc(Nc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4F)nc4cc[nH]c(=O)c34)nc2)CCC1O)c1ccc(F)c(-c2cc(Nc3ccc(N4[C@@H](Cc5c(CN6CCCCC6)ccc(-c6cc(Nc7ccc(N8CCC(O)CC8)cn7)c7c(=O)[nH]ccc7n6)c5F)COC[C@@H]4C)cn3)c3c(=O)[nH]ccc3n2)c1.
What is the InChIKey of 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one?
The InChIKey is HPBWJIBFZPBGJU-FHJNHJLFSA-N. The full InChI is InChI=1S/C88H91F3N18O7/c1-51(37-56-48-108(32-24-77(56)111)58-11-17-79(96-45-58)101-74-41-71(98-68-19-25-92-85(112)81(68)74)62-13-7-54(39-67(62)90)88(115)107-35-33-104(3)34-36-107)53-9-15-66(89)65(38-53)73-43-76(83-70(100-73)21-27-94-87(83)114)103-80-18-12-59(46-97-80)109-52(2)49-116-50-60(109)40-64-55(47-105-28-5-4-6-29-105)8-14-63(84(64)91)72-42-75(82-69(99-72)20-26-93-86(82)113)102-78-16-10-57(44-95-78)106-30-22-61(110)23-31-106/h7-21,25-27,38-39,41-46,51-52,56,60-61,77,110-111H,4-6,22-24,28-37,40,47-50H2,1-3H3,(H,92,112)(H,93,113)(H,94,114)(H,95,99,102)(H,96,98,101)(H,97,100,103)/t51?,52-,56?,60-,77?/m0/s1.
What are the key properties of 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one?
4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one has a molecular weight of 1569.81 g/mol, XLogP of 12.78, 20 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[2-[4-fluoro-3-[4-[[5-[(3S,5S)-3-[[2-fluoro-3-[4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-6-(piperidin-1-ylmethyl)phenyl]methyl]-5-methylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]phenyl]propyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-2-[2-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 167232831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).