2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine

C32H40FN9O2S — CID 175856498

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(C(C)(C)F)cn2)CC1
InChIInChI=1S/C32H40FN9O2S/c1-32(2,33)23-7-12-27(35-17-23)26-18-36-30(15-28(26)38-24-8-5-21(6-9-24)19-41(3)4)39-29-13-14-34-31(40-29)22-16-37-42(20-22)45(43,44)25-10-11-25/h7,12-18,20-21,24-25H,5-6,8-11,19H2,1-4H3,(H2,34,36,38,39,40)
InChIKeyCJXXECTVSYRULZ-UHFFFAOYSA-N
MW633.80 g/mol
LogP5.62
Rot. Bonds11

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 175856498) has the molecular formula C32H40FN9O2S and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine
PubChem CID175856498
Molecular FormulaC32H40FN9O2S
Molecular Weight633.80 g/mol
Exact Mass633.30
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(C(C)(C)F)cn2)CC1
InChIInChI=1S/C32H40FN9O2S/c1-32(2,33)23-7-12-27(35-17-23)26-18-36-30(15-28(26)38-24-8-5-21(6-9-24)19-41(3)4)39-29-13-14-34-31(40-29)22-16-37-42(20-22)45(43,44)25-10-11-25/h7,12-18,20-21,24-25H,5-6,8-11,19H2,1-4H3,(H2,34,36,38,39,40)
InChIKeyCJXXECTVSYRULZ-UHFFFAOYSA-N
XLogP5.62
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine (CID 175856498) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine is CN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccc(C(C)(C)F)cn2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is CJXXECTVSYRULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN9O2S/c1-32(2,33)23-7-12-27(35-17-23)26-18-36-30(15-28(26)38-24-8-5-21(6-9-24)19-41(3)4)39-29-13-14-34-31(40-29)22-16-37-42(20-22)45(43,44)25-10-11-25/h7,12-18,20-21,24-25H,5-6,8-11,19H2,1-4H3,(H2,34,36,38,39,40).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 633.80 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 175856498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).