N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H34N6O4 — CID 129298339

IUPACN-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C1CCC(N2Cc3cc(NC(=O)c4cnn5cccnc45)c(N4CCOCC4)cc3C2=O)CC1
InChIInChI=1S/C28H34N6O4/c1-28(2,37)19-4-6-20(7-5-19)33-17-18-14-23(24(15-21(18)27(33)36)32-10-12-38-13-11-32)31-26(35)22-16-30-34-9-3-8-29-25(22)34/h3,8-9,14-16,19-20,37H,4-7,10-13,17H2,1-2H3,(H,31,35)
InChIKeyYWJSUVQBCBYDML-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.10
Rot. Bonds5

About N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129298339) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129298339
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(O)C1CCC(N2Cc3cc(NC(=O)c4cnn5cccnc45)c(N4CCOCC4)cc3C2=O)CC1
InChIInChI=1S/C28H34N6O4/c1-28(2,37)19-4-6-20(7-5-19)33-17-18-14-23(24(15-21(18)27(33)36)32-10-12-38-13-11-32)31-26(35)22-16-30-34-9-3-8-29-25(22)34/h3,8-9,14-16,19-20,37H,4-7,10-13,17H2,1-2H3,(H,31,35)
InChIKeyYWJSUVQBCBYDML-UHFFFAOYSA-N
XLogP3.10
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129298339) is N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(O)C1CCC(N2Cc3cc(NC(=O)c4cnn5cccnc45)c(N4CCOCC4)cc3C2=O)CC1.
What is the InChIKey of N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YWJSUVQBCBYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-28(2,37)19-4-6-20(7-5-19)33-17-18-14-23(24(15-21(18)27(33)36)32-10-12-38-13-11-32)31-26(35)22-16-30-34-9-3-8-29-25(22)34/h3,8-9,14-16,19-20,37H,4-7,10-13,17H2,1-2H3,(H,31,35).
What are the key properties of N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-hydroxypropan-2-yl)cyclohexyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129298339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).