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

C31H33Cl2FN6OS — CID 171816031

IUPACN-[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
SMILESC=S1CCC(NCc2ccnc(Nc3cccc(-c4nccc(-c5ccc(CNC)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C31H33Cl2FN6OS/c1-35-17-20-7-8-24(40-31(20)41-2)22-10-14-36-29(27(22)33)23-5-4-6-25(26(23)32)39-30-28(34)19(9-13-37-30)18-38-21-11-15-42(3)16-12-21/h4-10,13-14,21,35,38H,3,11-12,15-18H2,1-2H3,(H,37,39)
InChIKeyBTRTYFDKHPJEGS-UHFFFAOYSA-N
MW627.62 g/mol
LogP7.08
Rot. Bonds10

About 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

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 (PubChem CID 171816031) has the molecular formula C31H33Cl2FN6OS and a molecular weight of 627.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171816031
Molecular FormulaC31H33Cl2FN6OS
Molecular Weight627.62 g/mol
Exact Mass626.18
IUPAC NameN-[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
SMILESC=S1CCC(NCc2ccnc(Nc3cccc(-c4nccc(-c5ccc(CNC)c(OC)n5)c4Cl)c3Cl)c2F)CC1
InChIInChI=1S/C31H33Cl2FN6OS/c1-35-17-20-7-8-24(40-31(20)41-2)22-10-14-36-29(27(22)33)23-5-4-6-25(26(23)32)39-30-28(34)19(9-13-37-30)18-38-21-11-15-42(3)16-12-21/h4-10,13-14,21,35,38H,3,11-12,15-18H2,1-2H3,(H,37,39)
InChIKeyBTRTYFDKHPJEGS-UHFFFAOYSA-N
XLogP7.08
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=S1CCC(NCc2ccnc(Nc3cccc(-c4nccc(-c5ccc(CNC)c(OC)n5)c4Cl)c3Cl)c2F)CC1.
What is the InChIKey of 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?
The InChIKey is BTRTYFDKHPJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2FN6OS/c1-35-17-20-7-8-24(40-31(20)41-2)22-10-14-36-29(27(22)33)23-5-4-6-25(26(23)32)39-30-28(34)19(9-13-37-30)18-38-21-11-15-42(3)16-12-21/h4-10,13-14,21,35,38H,3,11-12,15-18H2,1-2H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 627.62 g/mol, XLogP of 7.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171816031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).