2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide

C49H46F2N14O3 — CID 171517309

IUPAC2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCOc1c(-c2ccc(F)c(-c3nccc(-c4cnn(-c5ccc6c(n5)CCNC6)c4)n3)c2OC)ccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4CCC(NC(=O)CN(C)C)C4)n3)c2)n1
InChIInChI=1S/C49H46F2N14O3/c1-62(2)28-43(66)57-32-17-21-63(27-32)40-6-5-7-41(61-40)64-25-30(23-55-64)38-15-19-53-48(59-38)44-35(50)11-9-33(46(44)67-3)34-10-12-36(51)45(47(34)68-4)49-54-20-16-39(60-49)31-24-56-65(26-31)42-13-8-29-22-52-18-14-37(29)58-42/h5-13,15-16,19-20,23-26,32,52H,14,17-18,21-22,27-28H2,1-4H3,(H,57,66)
InChIKeyHUBLAUURGKHKBE-UHFFFAOYSA-N
MW917.00 g/mol
LogP5.96
Rot. Bonds13

About 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide

2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 171517309) has the molecular formula C49H46F2N14O3 and a molecular weight of 917.00 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID171517309
Molecular FormulaC49H46F2N14O3
Molecular Weight917.00 g/mol
Exact Mass916.38
IUPAC Name2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCOc1c(-c2ccc(F)c(-c3nccc(-c4cnn(-c5ccc6c(n5)CCNC6)c4)n3)c2OC)ccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4CCC(NC(=O)CN(C)C)C4)n3)c2)n1
InChIInChI=1S/C49H46F2N14O3/c1-62(2)28-43(66)57-32-17-21-63(27-32)40-6-5-7-41(61-40)64-25-30(23-55-64)38-15-19-53-48(59-38)44-35(50)11-9-33(46(44)67-3)34-10-12-36(51)45(47(34)68-4)49-54-20-16-39(60-49)31-24-56-65(26-31)42-13-8-29-22-52-18-14-37(29)58-42/h5-13,15-16,19-20,23-26,32,52H,14,17-18,21-22,27-28H2,1-4H3,(H,57,66)
InChIKeyHUBLAUURGKHKBE-UHFFFAOYSA-N
XLogP5.96
TPSA179.05 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.00
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

US12447153, Example 95
CID 166543847
US12447153, Example 78
CID 166544015
US12447153, Example 94
CID 166544210
N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366487
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366507
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366639
1-Ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 123201217
N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
CID 123292907
1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
CID 123374972
2-[4-[2-[6-[Cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 157362495
2-(3,5-Diphenylpyrazol-1-yl)-1-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]ethanone;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 158156416
N-[(2,4-difluorophenyl)methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[(2,4-difluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[(2,6-difluoro-3-pyridinyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[(4-fluoro-2-methylphenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[(4-fluoro-2-methylphenyl)methyl]-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]acetamide;N-[(3-fluorophenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-3-amine;hydron;N-[(3-methoxyphenyl)methyl]-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine;chloride
CID 158498507

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 171517309) is 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide is COc1c(-c2ccc(F)c(-c3nccc(-c4cnn(-c5ccc6c(n5)CCNC6)c4)n3)c2OC)ccc(F)c1-c1nccc(-c2cnn(-c3cccc(N4CCC(NC(=O)CN(C)C)C4)n3)c2)n1.
What is the InChIKey of 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is HUBLAUURGKHKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46F2N14O3/c1-62(2)28-43(66)57-32-17-21-63(27-32)40-6-5-7-41(61-40)64-25-30(23-55-64)38-15-19-53-48(59-38)44-35(50)11-9-33(46(44)67-3)34-10-12-36(51)45(47(34)68-4)49-54-20-16-39(60-49)31-24-56-65(26-31)42-13-8-29-22-52-18-14-37(29)58-42/h5-13,15-16,19-20,23-26,32,52H,14,17-18,21-22,27-28H2,1-4H3,(H,57,66).
What are the key properties of 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 917.00 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[1-[6-[4-[2-[6-fluoro-3-[4-fluoro-2-methoxy-3-[4-[1-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]pyrimidin-4-yl]pyrazol-1-yl]-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171517309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).