1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide

C23H22ClN7O — CID 161028650

IUPAC1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3ccc(N4CCCCC4)cn3)ncc2Cl)c2ccccc12
InChIInChI=1S/C23H22ClN7O/c24-18-13-27-23(28-20-9-8-15(12-26-20)30-10-4-1-5-11-30)29-22(18)31-14-17(21(25)32)16-6-2-3-7-19(16)31/h2-3,6-9,12-14H,1,4-5,10-11H2,(H2,25,32)(H,26,27,28,29)
InChIKeyAMYOKVGZSYAZJB-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.30
Rot. Bonds5

About 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide

1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 161028650) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID161028650
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESNC(=O)c1cn(-c2nc(Nc3ccc(N4CCCCC4)cn3)ncc2Cl)c2ccccc12
InChIInChI=1S/C23H22ClN7O/c24-18-13-27-23(28-20-9-8-15(12-26-20)30-10-4-1-5-11-30)29-22(18)31-14-17(21(25)32)16-6-2-3-7-19(16)31/h2-3,6-9,12-14H,1,4-5,10-11H2,(H2,25,32)(H,26,27,28,29)
InChIKeyAMYOKVGZSYAZJB-UHFFFAOYSA-N
XLogP4.30
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide (CID 161028650) is 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide is NC(=O)c1cn(-c2nc(Nc3ccc(N4CCCCC4)cn3)ncc2Cl)c2ccccc12.
What is the InChIKey of 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is AMYOKVGZSYAZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-18-13-27-23(28-20-9-8-15(12-26-20)30-10-4-1-5-11-30)29-22(18)31-14-17(21(25)32)16-6-2-3-7-19(16)31/h2-3,6-9,12-14H,1,4-5,10-11H2,(H2,25,32)(H,26,27,28,29).
What are the key properties of 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(5-piperidin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 161028650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).