N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide

C26H35ClN6O — CID 93140963

IUPACN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
SMILESCC[C@H](C)c1nc(NC2CCC(NC(=O)CC(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H35ClN6O/c1-5-17(4)24-31-25(30-19-12-10-18(11-13-19)29-23(34)14-16(2)3)20-15-28-33(26(20)32-24)22-9-7-6-8-21(22)27/h6-9,15-19H,5,10-14H2,1-4H3,(H,29,34)(H,30,31,32)/t17-,18?,19?/m0/s1
InChIKeyXKCFAONWYLSPIS-VIQWUECVSA-N
MW483.06 g/mol
LogP5.87
Rot. Bonds8

About N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide

N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide (PubChem CID 93140963) has the molecular formula C26H35ClN6O and a molecular weight of 483.06 g/mol. Its IUPAC name is N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
PubChem CID93140963
Molecular FormulaC26H35ClN6O
Molecular Weight483.06 g/mol
Exact Mass482.26
IUPAC NameN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
SMILESCC[C@H](C)c1nc(NC2CCC(NC(=O)CC(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C26H35ClN6O/c1-5-17(4)24-31-25(30-19-12-10-18(11-13-19)29-23(34)14-16(2)3)20-15-28-33(26(20)32-24)22-9-7-6-8-21(22)27/h6-9,15-19H,5,10-14H2,1-4H3,(H,29,34)(H,30,31,32)/t17-,18?,19?/m0/s1
InChIKeyXKCFAONWYLSPIS-VIQWUECVSA-N
XLogP5.87
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140948
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140949
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 98345825
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674124
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
CID 42679216
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42673960
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674102
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide (CID 93140963) is N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide is CC[C@H](C)c1nc(NC2CCC(NC(=O)CC(C)C)CC2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is XKCFAONWYLSPIS-VIQWUECVSA-N. The full InChI is InChI=1S/C26H35ClN6O/c1-5-17(4)24-31-25(30-19-12-10-18(11-13-19)29-23(34)14-16(2)3)20-15-28-33(26(20)32-24)22-9-7-6-8-21(22)27/h6-9,15-19H,5,10-14H2,1-4H3,(H,29,34)(H,30,31,32)/t17-,18?,19?/m0/s1.
What are the key properties of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide?
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 483.06 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 93140963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).