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

C112H118Br2N20O10 — CID 157220579

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

bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 157220579) has the molecular formula C112H118Br2N20O10 and a molecular weight of 2064.11 g/mol. Its IUPAC name is bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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: bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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: 157220579
• Molecular Formula: C112H118Br2N20O10
• Molecular Weight: 2064.11 g/mol
• Exact Mass: 2060.77
• IUPAC Name: bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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: CC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/2C29H31N5O3.2C27H28BrN5O2/c2*1-17(35)25(37)14-19-8-10-21(11-9-19)27-26(18(2)36)28(30)34-29(33-27)23(16-32-34)22-12-13-24(31-15-22)20-6-4-3-5-7-20;2*1-16(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*3-7,12-13,15-17,19,21,35H,8-11,14,30H2,1-2H3;2*2-6,11-12,14-17,19,34H,7-10,13,29H2,1H3/t2*17-,19?,21?;2*16-,17?,19?/m1111/s1
• InChIKey: ASYCMHRQCBLUKW-UQONYZIMSA-N
• XLogP: 20.55
• TPSA: 459.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.11
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 157220579) is bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 CC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCC(CC(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.C[C@@H](O)C(=O)CC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.

What is the InChIKey of bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 ASYCMHRQCBLUKW-UQONYZIMSA-N. The full InChI is InChI=1S/2C29H31N5O3.2C27H28BrN5O2/c2*1-17(35)25(37)14-19-8-10-21(11-9-19)27-26(18(2)36)28(30)34-29(33-27)23(16-32-34)22-12-13-24(31-15-22)20-6-4-3-5-7-20;2*1-16(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*3-7,12-13,15-17,19,21,35H,8-11,14,30H2,1-2H3;2*2-6,11-12,14-17,19,34H,7-10,13,29H2,1H3/t2*17-,19?,21?;2*16-,17?,19?/m1111/s1.

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

bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 2064.11 g/mol, XLogP of 20.55, 26 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3R)-1-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-3-hydroxybutan-2-one);bis((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 157220579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).