1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

C30H31N7O4S — CID 70215522

IUPAC1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCC(=O)c1c(C2CCN(C(=O)C(C)(CO)CO)CC2)nc2c(-c3ccc(-c4cnc5sccc5c4)nc3)cnn2c1N
InChIInChI=1S/C30H31N7O4S/c1-17(40)24-25(18-5-8-36(9-6-18)29(41)30(2,15-38)16-39)35-27-22(14-34-37(27)26(24)31)20-3-4-23(32-12-20)21-11-19-7-10-42-28(19)33-13-21/h3-4,7,10-14,18,38-39H,5-6,8-9,15-16,31H2,1-2H3
InChIKeyHJAMBAQFYOXVCG-UHFFFAOYSA-N
MW585.69 g/mol
LogP3.55
Rot. Bonds7

About 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (PubChem CID 70215522) has the molecular formula C30H31N7O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
PubChem CID70215522
Molecular FormulaC30H31N7O4S
Molecular Weight585.69 g/mol
Exact Mass585.22
IUPAC Name1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCC(=O)c1c(C2CCN(C(=O)C(C)(CO)CO)CC2)nc2c(-c3ccc(-c4cnc5sccc5c4)nc3)cnn2c1N
InChIInChI=1S/C30H31N7O4S/c1-17(40)24-25(18-5-8-36(9-6-18)29(41)30(2,15-38)16-39)35-27-22(14-34-37(27)26(24)31)20-3-4-23(32-12-20)21-11-19-7-10-42-28(19)33-13-21/h3-4,7,10-14,18,38-39H,5-6,8-9,15-16,31H2,1-2H3
InChIKeyHJAMBAQFYOXVCG-UHFFFAOYSA-N
XLogP3.55
TPSA159.83 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (CID 70215522) is 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is CC(=O)c1c(C2CCN(C(=O)C(C)(CO)CO)CC2)nc2c(-c3ccc(-c4cnc5sccc5c4)nc3)cnn2c1N.
What is the InChIKey of 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The InChIKey is HJAMBAQFYOXVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4S/c1-17(40)24-25(18-5-8-36(9-6-18)29(41)30(2,15-38)16-39)35-27-22(14-34-37(27)26(24)31)20-3-4-23(32-12-20)21-11-19-7-10-42-28(19)33-13-21/h3-4,7,10-14,18,38-39H,5-6,8-9,15-16,31H2,1-2H3.
What are the key properties of 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one has a molecular weight of 585.69 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-7-amino-3-(6-thieno[2,3-b]pyridin-5-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is sourced from PubChem (CID 70215522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).