4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide

C20H27N7O2 — CID 58014755

IUPAC4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CC1
InChIInChI=1S/C20H27N7O2/c21-18(29)17-13-22-20(25-19(17)23-14-1-2-14)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)11-12-28/h3-6,13-14,28H,1-2,7-12H2,(H2,21,29)(H2,22,23,24,25)
InChIKeyYEWSMGFVDCLCQN-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.01
Rot. Bonds8

About 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide

4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 58014755) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID58014755
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CC1
InChIInChI=1S/C20H27N7O2/c21-18(29)17-13-22-20(25-19(17)23-14-1-2-14)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)11-12-28/h3-6,13-14,28H,1-2,7-12H2,(H2,21,29)(H2,22,23,24,25)
InChIKeyYEWSMGFVDCLCQN-UHFFFAOYSA-N
XLogP1.01
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (CID 58014755) is 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CC1.
What is the InChIKey of 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is YEWSMGFVDCLCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c21-18(29)17-13-22-20(25-19(17)23-14-1-2-14)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)11-12-28/h3-6,13-14,28H,1-2,7-12H2,(H2,21,29)(H2,22,23,24,25).
What are the key properties of 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).