2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C18H23N9O2S — CID 11997377

IUPAC2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(NC3[C@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@@H]34)n2)n[nH]1
InChIInChI=1S/C18H23N9O2S/c1-9-6-15(26-23-9)20-14-4-5-19-18(21-14)22-16-12-7-27(8-13(12)16)30(28,29)17-10(2)24-25-11(17)3/h4-6,12-13,16H,7-8H2,1-3H3,(H,24,25)(H3,19,20,21,22,23,26)/t12-,13+,16?
InChIKeyQSEMFPGMEXISIH-OCZCAGDBSA-N
MW429.51 g/mol
LogP1.32
Rot. Bonds6

About 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 11997377) has the molecular formula C18H23N9O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID11997377
Molecular FormulaC18H23N9O2S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Name2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(NC3[C@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@@H]34)n2)n[nH]1
InChIInChI=1S/C18H23N9O2S/c1-9-6-15(26-23-9)20-14-4-5-19-18(21-14)22-16-12-7-27(8-13(12)16)30(28,29)17-10(2)24-25-11(17)3/h4-6,12-13,16H,7-8H2,1-3H3,(H,24,25)(H3,19,20,21,22,23,26)/t12-,13+,16?
InChIKeyQSEMFPGMEXISIH-OCZCAGDBSA-N
XLogP1.32
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 11997377) is 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(NC3[C@H]4CN(S(=O)(=O)c5c(C)n[nH]c5C)C[C@@H]34)n2)n[nH]1.
What is the InChIKey of 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is QSEMFPGMEXISIH-OCZCAGDBSA-N. The full InChI is InChI=1S/C18H23N9O2S/c1-9-6-15(26-23-9)20-14-4-5-19-18(21-14)22-16-12-7-27(8-13(12)16)30(28,29)17-10(2)24-25-11(17)3/h4-6,12-13,16H,7-8H2,1-3H3,(H,24,25)(H3,19,20,21,22,23,26)/t12-,13+,16?.
What are the key properties of 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 429.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S,5R)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11997377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).