2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

C31H36F3N9O — CID 167426545

IUPAC2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(N(c4ccnc(-c5cnn(CC(F)F)c5)n4)C4CCC(F)CC4)cc3N)nc2)CC1
InChIInChI=1S/C31H36F3N9O/c1-41-12-9-23(10-13-41)44-24-6-7-27(37-16-24)25-17-38-30(14-26(25)35)43(22-4-2-21(32)3-5-22)29-8-11-36-31(40-29)20-15-39-42(18-20)19-28(33)34/h6-8,11,14-18,21-23,28H,2-5,9-10,12-13,19H2,1H3,(H2,35,38)
InChIKeyCKQBMECSOGVHKC-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.54
Rot. Bonds9

About 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426545) has the molecular formula C31H36F3N9O and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426545
Molecular FormulaC31H36F3N9O
Molecular Weight607.69 g/mol
Exact Mass607.30
IUPAC Name2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(N(c4ccnc(-c5cnn(CC(F)F)c5)n4)C4CCC(F)CC4)cc3N)nc2)CC1
InChIInChI=1S/C31H36F3N9O/c1-41-12-9-23(10-13-41)44-24-6-7-27(37-16-24)25-17-38-30(14-26(25)35)43(22-4-2-21(32)3-5-22)29-8-11-36-31(40-29)20-15-39-42(18-20)19-28(33)34/h6-8,11,14-18,21-23,28H,2-5,9-10,12-13,19H2,1H3,(H2,35,38)
InChIKeyCKQBMECSOGVHKC-UHFFFAOYSA-N
XLogP5.54
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-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-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426545) is 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(Oc2ccc(-c3cnc(N(c4ccnc(-c5cnn(CC(F)F)c5)n4)C4CCC(F)CC4)cc3N)nc2)CC1.
What is the InChIKey of 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is CKQBMECSOGVHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N9O/c1-41-12-9-23(10-13-41)44-24-6-7-27(37-16-24)25-17-38-30(14-26(25)35)43(22-4-2-21(32)3-5-22)29-8-11-36-31(40-29)20-15-39-42(18-20)19-28(33)34/h6-8,11,14-18,21-23,28H,2-5,9-10,12-13,19H2,1H3,(H2,35,38).
What are the key properties of 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 607.69 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrimidin-4-yl]-2-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).