7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

C28H30N6O4S — CID 88580055

About 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580055) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• PubChem CID: 88580055
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• SMILES: C=S(C)(=O)c1ccc(-c2ccc(-c3cnn4c(N)c(C=O)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1
• InChI: InChI=1S/C28H30N6O4S/c1-17(36)28(37)33-12-10-19(11-13-33)25-23(16-35)26(29)34-27(32-25)22(15-31-34)20-6-9-24(30-14-20)18-4-7-21(8-5-18)39(2,3)38/h4-9,14-17,19,36H,2,10-13,29H2,1,3H3/t17-,39?/m1/s1
• InChIKey: IUJMXEVKIFOTNG-ODBKVJQVSA-N
• XLogP: 2.64
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580055) is 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is C=S(C)(=O)c1ccc(-c2ccc(-c3cnn4c(N)c(C=O)c(C5CCN(C(=O)[C@@H](C)O)CC5)nc34)cn2)cc1.

What is the InChIKey of 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The InChIKey is IUJMXEVKIFOTNG-ODBKVJQVSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-17(36)28(37)33-12-10-19(11-13-33)25-23(16-35)26(29)34-27(32-25)22(15-31-34)20-6-9-24(30-14-20)18-4-7-21(8-5-18)39(2,3)38/h4-9,14-17,19,36H,2,10-13,29H2,1,3H3/t17-,39?/m1/s1.

What are the key properties of 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 546.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-5-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-[6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).