4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide

C25H31N7O3 — CID 50943277

IUPAC4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C25H31N7O3/c1-16(33)30-11-13-31(14-12-30)20-3-2-4-21-23(20)19(24(26)35)15-32(21)22-9-10-27-25(29-22)28-17-5-7-18(34)8-6-17/h2-4,9-10,15,17-18,34H,5-8,11-14H2,1H3,(H2,26,35)(H,27,28,29)
InChIKeyWJQMEPGQOJOERV-UHFFFAOYSA-N
MW477.57 g/mol
LogP1.90
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide

4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide (PubChem CID 50943277) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide
PubChem CID50943277
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide
SMILESCC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(O)CC3)n2)CC1
InChIInChI=1S/C25H31N7O3/c1-16(33)30-11-13-31(14-12-30)20-3-2-4-21-23(20)19(24(26)35)15-32(21)22-9-10-27-25(29-22)28-17-5-7-18(34)8-6-17/h2-4,9-10,15,17-18,34H,5-8,11-14H2,1H3,(H2,26,35)(H,27,28,29)
InChIKeyWJQMEPGQOJOERV-UHFFFAOYSA-N
XLogP1.90
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide (CID 50943277) is 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide is CC(=O)N1CCN(c2cccc3c2c(C(N)=O)cn3-c2ccnc(NC3CCC(O)CC3)n2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
The InChIKey is WJQMEPGQOJOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-16(33)30-11-13-31(14-12-30)20-3-2-4-21-23(20)19(24(26)35)15-32(21)22-9-10-27-25(29-22)28-17-5-7-18(34)8-6-17/h2-4,9-10,15,17-18,34H,5-8,11-14H2,1H3,(H2,26,35)(H,27,28,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide?
4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide is sourced from PubChem (CID 50943277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).