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

C33H41FN10O3S — CID 167426393

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-4-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)cc3NC3CCN(CCF)CC3)nc2)CC1
InChIInChI=1S/C33H41FN10O3S/c1-42-13-9-25(10-14-42)47-26-2-5-29(36-20-26)28-21-37-32(18-30(28)39-24-7-15-43(16-8-24)17-11-34)40-31-6-12-35-33(41-31)23-19-38-44(22-23)48(45,46)27-3-4-27/h2,5-6,12,18-22,24-25,27H,3-4,7-11,13-17H2,1H3,(H2,35,37,39,40,41)
InChIKeyKQOKHXGBEOGJNU-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-4-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-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426393) 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-4-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-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426393
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-4-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)cc3NC3CCN(CCF)CC3)nc2)CC1
InChIInChI=1S/C33H41FN10O3S/c1-42-13-9-25(10-14-42)47-26-2-5-29(36-20-26)28-21-37-32(18-30(28)39-24-7-15-43(16-8-24)17-11-34)40-31-6-12-35-33(41-31)23-19-38-44(22-23)48(45,46)27-3-4-27/h2,5-6,12,18-22,24-25,27H,3-4,7-11,13-17H2,1H3,(H2,35,37,39,40,41)
InChIKeyKQOKHXGBEOGJNU-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-4-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-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426393) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-4-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-4-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-4-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)cc3NC3CCN(CCF)CC3)nc2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is KQOKHXGBEOGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN10O3S/c1-42-13-9-25(10-14-42)47-26-2-5-29(36-20-26)28-21-37-32(18-30(28)39-24-7-15-43(16-8-24)17-11-34)40-31-6-12-35-33(41-31)23-19-38-44(22-23)48(45,46)27-3-4-27/h2,5-6,12,18-22,24-25,27H,3-4,7-11,13-17H2,1H3,(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-4-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-4-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-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).