(3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one

C27H28BrN5O2 — CID 157220580

About (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one

(3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one (PubChem CID 157220580) has the molecular formula C27H28BrN5O2 and a molecular weight of 534.46 g/mol. Its IUPAC name is (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one
• PubChem CID: 157220580
• Molecular Formula: C27H28BrN5O2
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.14
• IUPAC Name: (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one
• SMILES: C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/C27H28BrN5O2/c1-16(34)23(35)13-17-7-9-19(10-8-17)25-24(28)26(29)33-27(32-25)21(15-31-33)20-11-12-22(30-14-20)18-5-3-2-4-6-18/h2-6,11-12,14-17,19,34H,7-10,13,29H2,1H3/t16-,17?,19?/m1/s1
• InChIKey: SGHYFUQAWFOKHM-LRYGQEGESA-N
• XLogP: 5.42
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?

The IUPAC name of (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one (CID 157220580) is (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one.

What is the SMILES notation for (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?

The canonical SMILES for (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one is C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.

What is the InChIKey of (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?

The InChIKey is SGHYFUQAWFOKHM-LRYGQEGESA-N. The full InChI is InChI=1S/C27H28BrN5O2/c1-16(34)23(35)13-17-7-9-19(10-8-17)25-24(28)26(29)33-27(32-25)21(15-31-33)20-11-12-22(30-14-20)18-5-3-2-4-6-18/h2-6,11-12,14-17,19,34H,7-10,13,29H2,1H3/t16-,17?,19?/m1/s1.

What are the key properties of (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one?

(3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one has a molecular weight of 534.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 157220580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).