4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C26H34N6O2 — CID 71552620

IUPAC4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NC2Cc3ccccc3C2)nc1NC1CCCC1
InChIInChI=1S/C26H34N6O2/c33-23-11-5-13-32(23)14-6-12-27-25(34)22-17-28-26(31-24(22)29-20-9-3-4-10-20)30-21-15-18-7-1-2-8-19(18)16-21/h1-2,7-8,17,20-21H,3-6,9-16H2,(H,27,34)(H2,28,29,30,31)
InChIKeyXQADCPZKSGNZMK-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.15
Rot. Bonds9

About 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 71552620) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID71552620
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NC2Cc3ccccc3C2)nc1NC1CCCC1
InChIInChI=1S/C26H34N6O2/c33-23-11-5-13-32(23)14-6-12-27-25(34)22-17-28-26(31-24(22)29-20-9-3-4-10-20)30-21-15-18-7-1-2-8-19(18)16-21/h1-2,7-8,17,20-21H,3-6,9-16H2,(H,27,34)(H2,28,29,30,31)
InChIKeyXQADCPZKSGNZMK-UHFFFAOYSA-N
XLogP3.15
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.15
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 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 71552620) is 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NC2Cc3ccccc3C2)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is XQADCPZKSGNZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c33-23-11-5-13-32(23)14-6-12-27-25(34)22-17-28-26(31-24(22)29-20-9-3-4-10-20)30-21-15-18-7-1-2-8-19(18)16-21/h1-2,7-8,17,20-21H,3-6,9-16H2,(H,27,34)(H2,28,29,30,31).
What are the key properties of 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-(2,3-dihydro-1H-inden-2-ylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71552620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).