N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

C29H33F3N8O — CID 172626509

IUPACN-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC(CCN(C)C)CC3)c(-c3cnn(C(F)F)c3)cn2)n1
InChIInChI=1S/C29H33F3N8O/c1-38(2)12-8-19-9-13-39(14-10-19)23-15-26(34-17-21(23)20-16-35-40(18-20)29(31)32)36-25-7-11-33-28(37-25)27-22(30)5-4-6-24(27)41-3/h4-7,11,15-19,29H,8-10,12-14H2,1-3H3,(H,33,34,36,37)
InChIKeyGJIWSWSDRZHTQO-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.86
Rot. Bonds10

About N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine

N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (PubChem CID 172626509) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
PubChem CID172626509
Molecular FormulaC29H33F3N8O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC NameN-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCC(CCN(C)C)CC3)c(-c3cnn(C(F)F)c3)cn2)n1
InChIInChI=1S/C29H33F3N8O/c1-38(2)12-8-19-9-13-39(14-10-19)23-15-26(34-17-21(23)20-16-35-40(18-20)29(31)32)36-25-7-11-33-28(37-25)27-22(30)5-4-6-24(27)41-3/h4-7,11,15-19,29H,8-10,12-14H2,1-3H3,(H,33,34,36,37)
InChIKeyGJIWSWSDRZHTQO-UHFFFAOYSA-N
XLogP5.86
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine (CID 172626509) is N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC(CCN(C)C)CC3)c(-c3cnn(C(F)F)c3)cn2)n1.
What is the InChIKey of N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is GJIWSWSDRZHTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O/c1-38(2)12-8-19-9-13-39(14-10-19)23-15-26(34-17-21(23)20-16-35-40(18-20)29(31)32)36-25-7-11-33-28(37-25)27-22(30)5-4-6-24(27)41-3/h4-7,11,15-19,29H,8-10,12-14H2,1-3H3,(H,33,34,36,37).
What are the key properties of N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine?
N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 566.63 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 172626509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).