4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

C21H29N5O3 — CID 71553007

IUPAC4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1
InChIInChI=1S/C21H29N5O3/c1-29-18-10-5-2-7-15(18)13-23-21-24-14-17(20(28)22-11-6-12-27)19(26-21)25-16-8-3-4-9-16/h2,5,7,10,14,16,27H,3-4,6,8-9,11-13H2,1H3,(H,22,28)(H2,23,24,25,26)
InChIKeyLXSBESSANKCKCG-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.56
Rot. Bonds10

About 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 71553007) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID71553007
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1
InChIInChI=1S/C21H29N5O3/c1-29-18-10-5-2-7-15(18)13-23-21-24-14-17(20(28)22-11-6-12-27)19(26-21)25-16-8-3-4-9-16/h2,5,7,10,14,16,27H,3-4,6,8-9,11-13H2,1H3,(H,22,28)(H2,23,24,25,26)
InChIKeyLXSBESSANKCKCG-UHFFFAOYSA-N
XLogP2.56
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (CID 71553007) is 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is COc1ccccc1CNc1ncc(C(=O)NCCCO)c(NC2CCCC2)n1.
What is the InChIKey of 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is LXSBESSANKCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-29-18-10-5-2-7-15(18)13-23-21-24-14-17(20(28)22-11-6-12-27)19(26-21)25-16-8-3-4-9-16/h2,5,7,10,14,16,27H,3-4,6,8-9,11-13H2,1H3,(H,22,28)(H2,23,24,25,26).
What are the key properties of 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-(3-hydroxypropyl)-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71553007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).