5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

C85H92F3N19 — CID 146632651

IUPAC5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCC1=Nc2ccc(-c3nc(Nc4ccc(C5CCN(CCc6nc(Nc7ccc(N8CCN(CCc9nc(Nc%10ccc(C%11CCN(C)CC%11)cn%10)nc(-c%10ccc%11c(c%10)C%10(CCCC%10)C(C)=N%11)c9F)CC8)cn7)nc(-c7ccc8c(c7)C7(CCCC7)C(C)=N8)c6F)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C85H92F3N19/c1-52-83(29-5-6-30-83)63-45-57(11-17-67(63)93-52)77-66(86)51-92-80(101-77)98-72-20-14-61(49-89-72)56-25-37-105(38-26-56)39-27-70-75(87)78(58-12-18-68-64(46-58)84(53(2)94-68)31-7-8-32-84)103-82(96-70)100-74-22-16-62(50-91-74)107-43-41-106(42-44-107)40-28-71-76(88)79(59-13-19-69-65(47-59)85(54(3)95-69)33-9-10-34-85)102-81(97-71)99-73-21-15-60(48-90-73)55-23-35-104(4)36-24-55/h11-22,45-51,55-56H,5-10,23-44H2,1-4H3,(H,89,92,98,101)(H,90,97,99,102)(H,91,96,100,103)
InChIKeyFSHPNVYTYGYKKE-UHFFFAOYSA-N
MW1436.80 g/mol
LogP17.24
Rot. Bonds18

About 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine

5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (PubChem CID 146632651) has the molecular formula C85H92F3N19 and a molecular weight of 1436.80 g/mol. Its IUPAC name is 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
PubChem CID146632651
Molecular FormulaC85H92F3N19
Molecular Weight1436.80 g/mol
Exact Mass1435.77
IUPAC Name5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine
SMILESCC1=Nc2ccc(-c3nc(Nc4ccc(C5CCN(CCc6nc(Nc7ccc(N8CCN(CCc9nc(Nc%10ccc(C%11CCN(C)CC%11)cn%10)nc(-c%10ccc%11c(c%10)C%10(CCCC%10)C(C)=N%11)c9F)CC8)cn7)nc(-c7ccc8c(c7)C7(CCCC7)C(C)=N8)c6F)CC5)cn4)ncc3F)cc2C12CCCC2
InChIInChI=1S/C85H92F3N19/c1-52-83(29-5-6-30-83)63-45-57(11-17-67(63)93-52)77-66(86)51-92-80(101-77)98-72-20-14-61(49-89-72)56-25-37-105(38-26-56)39-27-70-75(87)78(58-12-18-68-64(46-58)84(53(2)94-68)31-7-8-32-84)103-82(96-70)100-74-22-16-62(50-91-74)107-43-41-106(42-44-107)40-28-71-76(88)79(59-13-19-69-65(47-59)85(54(3)95-69)33-9-10-34-85)102-81(97-71)99-73-21-15-60(48-90-73)55-23-35-104(4)36-24-55/h11-22,45-51,55-56H,5-10,23-44H2,1-4H3,(H,89,92,98,101)(H,90,97,99,102)(H,91,96,100,103)
InChIKeyFSHPNVYTYGYKKE-UHFFFAOYSA-N
XLogP17.24
TPSA202.14 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.80
LogP ≤ 517.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine (CID 146632651) is 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is CC1=Nc2ccc(-c3nc(Nc4ccc(C5CCN(CCc6nc(Nc7ccc(N8CCN(CCc9nc(Nc%10ccc(C%11CCN(C)CC%11)cn%10)nc(-c%10ccc%11c(c%10)C%10(CCCC%10)C(C)=N%11)c9F)CC8)cn7)nc(-c7ccc8c(c7)C7(CCCC7)C(C)=N8)c6F)CC5)cn4)ncc3F)cc2C12CCCC2.
What is the InChIKey of 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
The InChIKey is FSHPNVYTYGYKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H92F3N19/c1-52-83(29-5-6-30-83)63-45-57(11-17-67(63)93-52)77-66(86)51-92-80(101-77)98-72-20-14-61(49-89-72)56-25-37-105(38-26-56)39-27-70-75(87)78(58-12-18-68-64(46-58)84(53(2)94-68)31-7-8-32-84)103-82(96-70)100-74-22-16-62(50-91-74)107-43-41-106(42-44-107)40-28-71-76(88)79(59-13-19-69-65(47-59)85(54(3)95-69)33-9-10-34-85)102-81(97-71)99-73-21-15-60(48-90-73)55-23-35-104(4)36-24-55/h11-22,45-51,55-56H,5-10,23-44H2,1-4H3,(H,89,92,98,101)(H,90,97,99,102)(H,91,96,100,103).
What are the key properties of 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine has a molecular weight of 1436.80 g/mol, XLogP of 17.24, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[4-[2-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-4-[2-[4-[6-[[5-fluoro-4-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethyl]-6-(2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-amine is sourced from PubChem (CID 146632651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).