6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide

C31H35N9O — CID 137379378

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
SMILESCN1CCC(N2CCC(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)CC2)CC1
InChIInChI=1S/C31H35N9O/c1-39-12-9-25(10-13-39)40-14-7-23(8-15-40)35-31(41)28-17-20-2-3-21(18-27(20)36-28)30-32-11-6-29(37-30)34-24-4-5-26-22(16-24)19-33-38-26/h2-6,11,16-19,23,25,36H,7-10,12-15H2,1H3,(H,33,38)(H,35,41)(H,32,34,37)
InChIKeyWBAFBBBCVFNRLH-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.53
Rot. Bonds6

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 137379378) has the molecular formula C31H35N9O and a molecular weight of 549.68 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID137379378
Molecular FormulaC31H35N9O
Molecular Weight549.68 g/mol
Exact Mass549.30
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide
SMILESCN1CCC(N2CCC(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)CC2)CC1
InChIInChI=1S/C31H35N9O/c1-39-12-9-25(10-13-39)40-14-7-23(8-15-40)35-31(41)28-17-20-2-3-21(18-27(20)36-28)30-32-11-6-29(37-30)34-24-4-5-26-22(16-24)19-33-38-26/h2-6,11,16-19,23,25,36H,7-10,12-15H2,1H3,(H,33,38)(H,35,41)(H,32,34,37)
InChIKeyWBAFBBBCVFNRLH-UHFFFAOYSA-N
XLogP4.53
TPSA117.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide (CID 137379378) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide is CN1CCC(N2CCC(NC(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)CC2)CC1.
What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is WBAFBBBCVFNRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O/c1-39-12-9-25(10-13-39)40-14-7-23(8-15-40)35-31(41)28-17-20-2-3-21(18-27(20)36-28)30-32-11-6-29(37-30)34-24-4-5-26-22(16-24)19-33-38-26/h2-6,11,16-19,23,25,36H,7-10,12-15H2,1H3,(H,33,38)(H,35,41)(H,32,34,37).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137379378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).