6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide

C32H33N9O — CID 165414602

IUPAC6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide
SMILESO=C(NC1CCCN(c2ccncc2)C1)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1
InChIInChI=1S/C32H33N9O/c42-32(38-26-2-1-15-41(20-26)27-9-12-33-13-10-27)29-16-22-3-4-23(17-28(22)39-29)31-34-14-11-30(40-31)37-25-7-5-21(6-8-25)24-18-35-36-19-24/h3-14,16-17,24,26,35-36,39H,1-2,15,18-20H2,(H,38,42)(H,34,37,40)
InChIKeyMOKXJYIQBKOSJJ-UHFFFAOYSA-N
MW559.68 g/mol
LogP4.35
Rot. Bonds7

About 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide

6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide (PubChem CID 165414602) has the molecular formula C32H33N9O and a molecular weight of 559.68 g/mol. Its IUPAC name is 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide
PubChem CID165414602
Molecular FormulaC32H33N9O
Molecular Weight559.68 g/mol
Exact Mass559.28
IUPAC Name6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide
SMILESO=C(NC1CCCN(c2ccncc2)C1)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1
InChIInChI=1S/C32H33N9O/c42-32(38-26-2-1-15-41(20-26)27-9-12-33-13-10-27)29-16-22-3-4-23(17-28(22)39-29)31-34-14-11-30(40-31)37-25-7-5-21(6-8-25)24-18-35-36-19-24/h3-14,16-17,24,26,35-36,39H,1-2,15,18-20H2,(H,38,42)(H,34,37,40)
InChIKeyMOKXJYIQBKOSJJ-UHFFFAOYSA-N
XLogP4.35
TPSA122.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.68
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide (CID 165414602) is 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide is O=C(NC1CCCN(c2ccncc2)C1)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide?
The InChIKey is MOKXJYIQBKOSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O/c42-32(38-26-2-1-15-41(20-26)27-9-12-33-13-10-27)29-16-22-3-4-23(17-28(22)39-29)31-34-14-11-30(40-31)37-25-7-5-21(6-8-25)24-18-35-36-19-24/h3-14,16-17,24,26,35-36,39H,1-2,15,18-20H2,(H,38,42)(H,34,37,40).
What are the key properties of 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide?
6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide has a molecular weight of 559.68 g/mol, XLogP of 4.35, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-N-(1-pyridin-4-ylpiperidin-3-yl)-1H-indole-2-carboxamide is sourced from PubChem (CID 165414602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).