2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine

C33H40F2N10O2S — CID 175856478

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(NC3CC(F)(F)C3)ccn2)CC1
InChIInChI=1S/C33H40F2N10O2S/c1-44(2)19-21-3-5-23(6-4-21)41-29-14-31(38-18-27(29)28-13-24(9-11-36-28)40-25-15-33(34,35)16-25)42-30-10-12-37-32(43-30)22-17-39-45(20-22)48(46,47)26-7-8-26/h9-14,17-18,20-21,23,25-26H,3-8,15-16,19H2,1-2H3,(H,36,40)(H2,37,38,41,42,43)
InChIKeyOLPMRQOWGBYSFM-UHFFFAOYSA-N
MW678.81 g/mol
LogP5.62
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (PubChem CID 175856478) has the molecular formula C33H40F2N10O2S and a molecular weight of 678.81 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
PubChem CID175856478
Molecular FormulaC33H40F2N10O2S
Molecular Weight678.81 g/mol
Exact Mass678.30
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(NC3CC(F)(F)C3)ccn2)CC1
InChIInChI=1S/C33H40F2N10O2S/c1-44(2)19-21-3-5-23(6-4-21)41-29-14-31(38-18-27(29)28-13-24(9-11-36-28)40-25-15-33(34,35)16-25)42-30-10-12-37-32(43-30)22-17-39-45(20-22)48(46,47)26-7-8-26/h9-14,17-18,20-21,23,25-26H,3-8,15-16,19H2,1-2H3,(H,36,40)(H2,37,38,41,42,43)
InChIKeyOLPMRQOWGBYSFM-UHFFFAOYSA-N
XLogP5.62
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]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]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (CID 175856478) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is CN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(NC3CC(F)(F)C3)ccn2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The InChIKey is OLPMRQOWGBYSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N10O2S/c1-44(2)19-21-3-5-23(6-4-21)41-29-14-31(38-18-27(29)28-13-24(9-11-36-28)40-25-15-33(34,35)16-25)42-30-10-12-37-32(43-30)22-17-39-45(20-22)48(46,47)26-7-8-26/h9-14,17-18,20-21,23,25-26H,3-8,15-16,19H2,1-2H3,(H,36,40)(H2,37,38,41,42,43).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine has a molecular weight of 678.81 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-[(3,3-difluorocyclobutyl)amino]-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 175856478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).