1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone

C38H52N8O3S — CID 70961485

IUPAC1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(CC(C)C)cc1C1CCN(C(=O)CN2CCCCC2)CC1
InChIInChI=1S/C38H52N8O3S/c1-24(2)20-29-22-30(28-14-18-46(19-15-28)34(47)23-45-16-10-7-11-17-45)26(5)21-32(29)40-38-41-36(35-27(6)43-44-37(35)42-38)39-31-12-8-9-13-33(31)50(48,49)25(3)4/h8-9,12-13,21-22,24-25,28H,7,10-11,14-20,23H2,1-6H3,(H3,39,40,41,42,43,44)
InChIKeyYFXYDQPBBVYXHD-UHFFFAOYSA-N
MW700.95 g/mol
LogP7.03
Rot. Bonds11

About 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone

1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone (PubChem CID 70961485) has the molecular formula C38H52N8O3S and a molecular weight of 700.95 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
PubChem CID70961485
Molecular FormulaC38H52N8O3S
Molecular Weight700.95 g/mol
Exact Mass700.39
IUPAC Name1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(CC(C)C)cc1C1CCN(C(=O)CN2CCCCC2)CC1
InChIInChI=1S/C38H52N8O3S/c1-24(2)20-29-22-30(28-14-18-46(19-15-28)34(47)23-45-16-10-7-11-17-45)26(5)21-32(29)40-38-41-36(35-27(6)43-44-37(35)42-38)39-31-12-8-9-13-33(31)50(48,49)25(3)4/h8-9,12-13,21-22,24-25,28H,7,10-11,14-20,23H2,1-6H3,(H3,39,40,41,42,43,44)
InChIKeyYFXYDQPBBVYXHD-UHFFFAOYSA-N
XLogP7.03
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone (CID 70961485) is 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(CC(C)C)cc1C1CCN(C(=O)CN2CCCCC2)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
The InChIKey is YFXYDQPBBVYXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8O3S/c1-24(2)20-29-22-30(28-14-18-46(19-15-28)34(47)23-45-16-10-7-11-17-45)26(5)21-32(29)40-38-41-36(35-27(6)43-44-37(35)42-38)39-31-12-8-9-13-33(31)50(48,49)25(3)4/h8-9,12-13,21-22,24-25,28H,7,10-11,14-20,23H2,1-6H3,(H3,39,40,41,42,43,44).
What are the key properties of 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone?
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone has a molecular weight of 700.95 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 70961485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).