4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide

C29H34N6O6S — CID 56848900

IUPAC4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESCOCCOC1(C(=O)NOC)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N6O6S/c1-39-15-16-41-29(28(36)34-40-2)13-11-20(12-14-29)24-25(42(3,37)38)26(30)35-27(33-24)22(18-32-35)21-9-10-23(31-17-21)19-7-5-4-6-8-19/h4-10,17-18,20H,11-16,30H2,1-3H3,(H,34,36)
InChIKeyXOKUOJQTNNMBRG-UHFFFAOYSA-N
MW594.69 g/mol
LogP3.18
Rot. Bonds10

About 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide

4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (PubChem CID 56848900) has the molecular formula C29H34N6O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
PubChem CID56848900
Molecular FormulaC29H34N6O6S
Molecular Weight594.69 g/mol
Exact Mass594.23
IUPAC Name4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESCOCCOC1(C(=O)NOC)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N6O6S/c1-39-15-16-41-29(28(36)34-40-2)13-11-20(12-14-29)24-25(42(3,37)38)26(30)35-27(33-24)22(18-32-35)21-9-10-23(31-17-21)19-7-5-4-6-8-19/h4-10,17-18,20H,11-16,30H2,1-3H3,(H,34,36)
InChIKeyXOKUOJQTNNMBRG-UHFFFAOYSA-N
XLogP3.18
TPSA160.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The IUPAC name of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (CID 56848900) is 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is COCCOC1(C(=O)NOC)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The InChIKey is XOKUOJQTNNMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6S/c1-39-15-16-41-29(28(36)34-40-2)13-11-20(12-14-29)24-25(42(3,37)38)26(30)35-27(33-24)22(18-32-35)21-9-10-23(31-17-21)19-7-5-4-6-8-19/h4-10,17-18,20H,11-16,30H2,1-3H3,(H,34,36).
What are the key properties of 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is sourced from PubChem (CID 56848900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).