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

C33H41FN10O3S — CID 167426338

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCCN(CCF)C3)nc2)CC1
InChIInChI=1S/C33H41FN10O3S/c1-42-14-9-25(10-15-42)47-26-4-7-29(36-19-26)28-20-37-32(17-30(28)39-24-3-2-13-43(22-24)16-11-34)40-31-8-12-35-33(41-31)23-18-38-44(21-23)48(45,46)27-5-6-27/h4,7-8,12,17-21,24-25,27H,2-3,5-6,9-11,13-16,22H2,1H3,(H2,35,37,39,40,41)
InChIKeyAZOCIYNLKIEGBD-UHFFFAOYSA-N
MW676.82 g/mol
LogP4.20
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426338) has the molecular formula C33H41FN10O3S and a molecular weight of 676.82 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426338
Molecular FormulaC33H41FN10O3S
Molecular Weight676.82 g/mol
Exact Mass676.31
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCCN(CCF)C3)nc2)CC1
InChIInChI=1S/C33H41FN10O3S/c1-42-14-9-25(10-15-42)47-26-4-7-29(36-19-26)28-20-37-32(17-30(28)39-24-3-2-13-43(22-24)16-11-34)40-31-8-12-35-33(41-31)23-18-38-44(21-23)48(45,46)27-5-6-27/h4,7-8,12,17-21,24-25,27H,2-3,5-6,9-11,13-16,22H2,1H3,(H2,35,37,39,40,41)
InChIKeyAZOCIYNLKIEGBD-UHFFFAOYSA-N
XLogP4.20
TPSA143.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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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-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426338) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-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)cc3NC3CCCN(CCF)C3)nc2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is AZOCIYNLKIEGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN10O3S/c1-42-14-9-25(10-15-42)47-26-4-7-29(36-19-26)28-20-37-32(17-30(28)39-24-3-2-13-43(22-24)16-11-34)40-31-8-12-35-33(41-31)23-18-38-44(21-23)48(45,46)27-5-6-27/h4,7-8,12,17-21,24-25,27H,2-3,5-6,9-11,13-16,22H2,1H3,(H2,35,37,39,40,41).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-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-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 676.82 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).