4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide

C23H32N6O3 — CID 171622580

IUPAC4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(NC2CCC(O)CC2)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-17(4-8-18)27-22(31)20-21(24-15-25-23(20)32-2)26-16-5-9-19(30)10-6-16/h3-4,7-8,15-16,19,30H,5-6,9-14H2,1-2H3,(H,27,31)(H,24,25,26)
InChIKeyBYJCCKWWFDDQRL-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.20
Rot. Bonds6

About 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide

4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide (PubChem CID 171622580) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
PubChem CID171622580
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(NC2CCC(O)CC2)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-17(4-8-18)27-22(31)20-21(24-15-25-23(20)32-2)26-16-5-9-19(30)10-6-16/h3-4,7-8,15-16,19,30H,5-6,9-14H2,1-2H3,(H,27,31)(H,24,25,26)
InChIKeyBYJCCKWWFDDQRL-UHFFFAOYSA-N
XLogP2.20
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide (CID 171622580) is 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide is COc1ncnc(NC2CCC(O)CC2)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is BYJCCKWWFDDQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-28-11-13-29(14-12-28)18-7-3-17(4-8-18)27-22(31)20-21(24-15-25-23(20)32-2)26-16-5-9-19(30)10-6-16/h3-4,7-8,15-16,19,30H,5-6,9-14H2,1-2H3,(H,27,31)(H,24,25,26).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide?
4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-6-methoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171622580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).