N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide

C32H37N7O — CID 18617736

IUPACN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(NCCCCCCN5CCCC5)n4)cc3)cc12
InChIInChI=1S/C32H37N7O/c33-22-27-23-37-30-12-7-24(21-28(27)30)13-16-34-31(40)26-10-8-25(9-11-26)29-14-17-36-32(38-29)35-15-3-1-2-4-18-39-19-5-6-20-39/h7-12,14,17,21,23,37H,1-6,13,15-16,18-20H2,(H,34,40)(H,35,36,38)
InChIKeyJHCMVARSCKNTSJ-UHFFFAOYSA-N
MW535.70 g/mol
LogP5.54
Rot. Bonds13

About N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide

N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide (PubChem CID 18617736) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
PubChem CID18617736
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC NameN-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide
SMILESN#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(NCCCCCCN5CCCC5)n4)cc3)cc12
InChIInChI=1S/C32H37N7O/c33-22-27-23-37-30-12-7-24(21-28(27)30)13-16-34-31(40)26-10-8-25(9-11-26)29-14-17-36-32(38-29)35-15-3-1-2-4-18-39-19-5-6-20-39/h7-12,14,17,21,23,37H,1-6,13,15-16,18-20H2,(H,34,40)(H,35,36,38)
InChIKeyJHCMVARSCKNTSJ-UHFFFAOYSA-N
XLogP5.54
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide (CID 18617736) is N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide is N#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4ccnc(NCCCCCCN5CCCC5)n4)cc3)cc12.
What is the InChIKey of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide?
The InChIKey is JHCMVARSCKNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c33-22-27-23-37-30-12-7-24(21-28(27)30)13-16-34-31(40)26-10-8-25(9-11-26)29-14-17-36-32(38-29)35-15-3-1-2-4-18-39-19-5-6-20-39/h7-12,14,17,21,23,37H,1-6,13,15-16,18-20H2,(H,34,40)(H,35,36,38).
What are the key properties of N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide?
N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide has a molecular weight of 535.70 g/mol, XLogP of 5.54, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-1H-indol-5-yl)ethyl]-4-[2-(6-pyrrolidin-1-ylhexylamino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 18617736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).