5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide

C28H30N6O4 — CID 91202067

IUPAC5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide
SMILESCC(C)NC(=O)Nc1nc(C(N)=O)c(O)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C28H30N6O4/c1-18(2)30-28(37)33-27-31-23(25(35)24(32-27)26(29)36)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-34-13-15-38-16-14-34/h5-12,18,35H,13-17H2,1-2H3,(H2,29,36)(H2,30,31,32,33,37)
InChIKeyNKYVVVCSZSFBGS-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.71
Rot. Bonds6

About 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide

5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide (PubChem CID 91202067) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide
PubChem CID91202067
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide
SMILESCC(C)NC(=O)Nc1nc(C(N)=O)c(O)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C28H30N6O4/c1-18(2)30-28(37)33-27-31-23(25(35)24(32-27)26(29)36)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-34-13-15-38-16-14-34/h5-12,18,35H,13-17H2,1-2H3,(H2,29,36)(H2,30,31,32,33,37)
InChIKeyNKYVVVCSZSFBGS-UHFFFAOYSA-N
XLogP2.71
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?
The IUPAC name of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide (CID 91202067) is 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?
The canonical SMILES for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide is CC(C)NC(=O)Nc1nc(C(N)=O)c(O)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1.
What is the InChIKey of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?
The InChIKey is NKYVVVCSZSFBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-18(2)30-28(37)33-27-31-23(25(35)24(32-27)26(29)36)22-11-9-20(10-12-22)4-3-19-5-7-21(8-6-19)17-34-13-15-38-16-14-34/h5-12,18,35H,13-17H2,1-2H3,(H2,29,36)(H2,30,31,32,33,37).
What are the key properties of 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide?
5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-(propan-2-ylcarbamoylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 91202067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).