2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine

C29H37F2N11O2S — CID 167426026

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C29H37F2N11O2S/c1-40(2)14-12-32-20-3-5-21(6-4-20)36-25-15-27(34-17-23(25)24-10-13-41(39-24)29(30)31)37-26-9-11-33-28(38-26)19-16-35-42(18-19)45(43,44)22-7-8-22/h9-11,13,15-18,20-22,29,32H,3-8,12,14H2,1-2H3,(H2,33,34,36,37,38)
InChIKeyOBQLPDLXTLFEJX-UHFFFAOYSA-N
MW641.75 g/mol
LogP3.95
Rot. Bonds13

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine (PubChem CID 167426026) has the molecular formula C29H37F2N11O2S and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine
PubChem CID167426026
Molecular FormulaC29H37F2N11O2S
Molecular Weight641.75 g/mol
Exact Mass641.28
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C29H37F2N11O2S/c1-40(2)14-12-32-20-3-5-21(6-4-20)36-25-15-27(34-17-23(25)24-10-13-41(39-24)29(30)31)37-26-9-11-33-28(38-26)19-16-35-42(18-19)45(43,44)22-7-8-22/h9-11,13,15-18,20-22,29,32H,3-8,12,14H2,1-2H3,(H2,33,34,36,37,38)
InChIKeyOBQLPDLXTLFEJX-UHFFFAOYSA-N
XLogP3.95
TPSA147.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]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-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine (CID 167426026) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine is CN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2ccn(C(F)F)n2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine?
The InChIKey is OBQLPDLXTLFEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N11O2S/c1-40(2)14-12-32-20-3-5-21(6-4-20)36-25-15-27(34-17-23(25)24-10-13-41(39-24)29(30)31)37-26-9-11-33-28(38-26)19-16-35-42(18-19)45(43,44)22-7-8-22/h9-11,13,15-18,20-22,29,32H,3-8,12,14H2,1-2H3,(H2,33,34,36,37,38).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine has a molecular weight of 641.75 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).