2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

C31H35F2N9O3S — CID 167426326

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(F)C3)nc2)CC1
InChIInChI=1S/C31H35F2N9O3S/c1-41-12-8-22(9-13-41)45-23-2-5-26(35-17-23)25-18-36-29(14-27(25)38-21-6-10-31(32,33)15-21)39-28-7-11-34-30(40-28)20-16-37-42(19-20)46(43,44)24-3-4-24/h2,5,7,11,14,16-19,21-22,24H,3-4,6,8-10,12-13,15H2,1H3,(H2,34,36,38,39,40)
InChIKeyHIQZSVHYOWDFGO-UHFFFAOYSA-N
MW651.74 g/mol
LogP4.95
Rot. Bonds10

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426326) has the molecular formula C31H35F2N9O3S and a molecular weight of 651.74 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426326
Molecular FormulaC31H35F2N9O3S
Molecular Weight651.74 g/mol
Exact Mass651.26
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(F)C3)nc2)CC1
InChIInChI=1S/C31H35F2N9O3S/c1-41-12-8-22(9-13-41)45-23-2-5-26(35-17-23)25-18-36-29(14-27(25)38-21-6-10-31(32,33)15-21)39-28-7-11-34-30(40-28)20-16-37-42(19-20)46(43,44)24-3-4-24/h2,5,7,11,14,16-19,21-22,24H,3-4,6,8-10,12-13,15H2,1H3,(H2,34,36,38,39,40)
InChIKeyHIQZSVHYOWDFGO-UHFFFAOYSA-N
XLogP4.95
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-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-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426326) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCC(F)(F)C3)nc2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is HIQZSVHYOWDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N9O3S/c1-41-12-8-22(9-13-41)45-23-2-5-26(35-17-23)25-18-36-29(14-27(25)38-21-6-10-31(32,33)15-21)39-28-7-11-34-30(40-28)20-16-37-42(19-20)46(43,44)24-3-4-24/h2,5,7,11,14,16-19,21-22,24H,3-4,6,8-10,12-13,15H2,1H3,(H2,34,36,38,39,40).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 651.74 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 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]-4-N-(3,3-difluorocyclopentyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).