1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one

C34H38Cl2FN7O2 — CID 171816075

IUPAC1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCNCc1ccc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(=O)C(C)C)CC5)c4F)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C34H38Cl2FN7O2/c1-20(2)34(45)44-16-12-23(13-17-44)41-19-21-10-14-40-32(30(21)37)42-27-7-5-6-25(28(27)35)31-29(36)24(11-15-39-31)26-9-8-22(18-38-3)33(43-26)46-4/h5-11,14-15,20,23,38,41H,12-13,16-19H2,1-4H3,(H,40,42)
InChIKeyOFCCKCLPRPTVTF-UHFFFAOYSA-N
MW666.63 g/mol
LogP6.86
Rot. Bonds11

About 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 171816075) has the molecular formula C34H38Cl2FN7O2 and a molecular weight of 666.63 g/mol. Its IUPAC name is 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID171816075
Molecular FormulaC34H38Cl2FN7O2
Molecular Weight666.63 g/mol
Exact Mass665.24
IUPAC Name1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
SMILESCNCc1ccc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(=O)C(C)C)CC5)c4F)c3Cl)c2Cl)nc1OC
InChIInChI=1S/C34H38Cl2FN7O2/c1-20(2)34(45)44-16-12-23(13-17-44)41-19-21-10-14-40-32(30(21)37)42-27-7-5-6-25(28(27)35)31-29(36)24(11-15-39-31)26-9-8-22(18-38-3)33(43-26)46-4/h5-11,14-15,20,23,38,41H,12-13,16-19H2,1-4H3,(H,40,42)
InChIKeyOFCCKCLPRPTVTF-UHFFFAOYSA-N
XLogP6.86
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171815456
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]phenyl]-3-fluoro-4-[[(1-methylidenethian-4-yl)amino]methyl]pyridin-2-amine
CID 171816031
1-[4-[[2-[3-[4-[5-[(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171815551
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815751
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815535
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815536
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815229
1-[4-[[4-[4-[3-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-3-chloro-2-pyridinyl]-2-methoxyphenyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 170697735
tert-butyl N-[[2-[3-[4-[5-[(2-acetamidoethylamino)methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chloroanilino]-3-fluoro-4-pyridinyl]methyl]-N-(1-acetylpiperidin-4-yl)carbamate
CID 171816202
4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid
CID 171816123
1-[4-[[2-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]ethanone
CID 171816153

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one (CID 171816075) is 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is CNCc1ccc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCN(C(=O)C(C)C)CC5)c4F)c3Cl)c2Cl)nc1OC.
What is the InChIKey of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is OFCCKCLPRPTVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2FN7O2/c1-20(2)34(45)44-16-12-23(13-17-44)41-19-21-10-14-40-32(30(21)37)42-27-7-5-6-25(28(27)35)31-29(36)24(11-15-39-31)26-9-8-22(18-38-3)33(43-26)46-4/h5-11,14-15,20,23,38,41H,12-13,16-19H2,1-4H3,(H,40,42).
What are the key properties of 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 666.63 g/mol, XLogP of 6.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-(methylaminomethyl)-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 171816075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).