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

C21H29N7O2 — CID 58014691

IUPAC4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C21H29N7O2/c22-19(30)18-14-23-21(26-20(18)24-15-2-1-3-15)25-16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,1-3,8-13H2,(H2,22,30)(H2,23,24,25,26)
InChIKeyFKHNCBAAOWRPTH-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.40
Rot. Bonds8

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

4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (PubChem CID 58014691) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
PubChem CID58014691
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CCC1
InChIInChI=1S/C21H29N7O2/c22-19(30)18-14-23-21(26-20(18)24-15-2-1-3-15)25-16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,1-3,8-13H2,(H2,22,30)(H2,23,24,25,26)
InChIKeyFKHNCBAAOWRPTH-UHFFFAOYSA-N
XLogP1.40
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Prt-060318
CID 11493841
Cerdulatinib
CID 44595079
Prostaglandin D synthase (hematopoietic-type) inhibitor F092
CID 134812607
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 2
CID 5330331
Pyrido[2,3-d]pyrimidin-7-one 5
CID 5330333

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide (CID 58014691) is 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCN(CCO)CC3)cc2)nc1NC1CCC1.
What is the InChIKey of 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
The InChIKey is FKHNCBAAOWRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c22-19(30)18-14-23-21(26-20(18)24-15-2-1-3-15)25-16-4-6-17(7-5-16)28-10-8-27(9-11-28)12-13-29/h4-7,14-15,29H,1-3,8-13H2,(H2,22,30)(H2,23,24,25,26).
What are the key properties of 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide?
4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).