2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

C19H31N7O3S — CID 155514664

IUPAC2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(N4CCOCC4)n[nH]c3n2)CC1
InChIInChI=1S/C19H31N7O3S/c1-13(2)12-30(27,28)25-15-5-3-14(4-6-15)21-19-20-11-16-17(22-19)23-24-18(16)26-7-9-29-10-8-26/h11,13-15,25H,3-10,12H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHMJILTCFNGYQEV-UHFFFAOYSA-N
MW437.57 g/mol
LogP1.49
Rot. Bonds7

About 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide

2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 155514664) has the molecular formula C19H31N7O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
PubChem CID155514664
Molecular FormulaC19H31N7O3S
Molecular Weight437.57 g/mol
Exact Mass437.22
IUPAC Name2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(N4CCOCC4)n[nH]c3n2)CC1
InChIInChI=1S/C19H31N7O3S/c1-13(2)12-30(27,28)25-15-5-3-14(4-6-15)21-19-20-11-16-17(22-19)23-24-18(16)26-7-9-29-10-8-26/h11,13-15,25H,3-10,12H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHMJILTCFNGYQEV-UHFFFAOYSA-N
XLogP1.49
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide (CID 155514664) is 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(N4CCOCC4)n[nH]c3n2)CC1.
What is the InChIKey of 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is HMJILTCFNGYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O3S/c1-13(2)12-30(27,28)25-15-5-3-14(4-6-15)21-19-20-11-16-17(22-19)23-24-18(16)26-7-9-29-10-8-26/h11,13-15,25H,3-10,12H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide?
2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 437.57 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(3-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 155514664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).