4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C22H21ClF3N7O2 — CID 10255684

IUPAC4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C22H21ClF3N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30)
InChIKeyIQWCYXXWJKETQV-UHFFFAOYSA-N
MW507.90 g/mol
LogP4.06
Rot. Bonds5

About 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 10255684) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID10255684
Molecular FormulaC22H21ClF3N7O2
Molecular Weight507.90 g/mol
Exact Mass507.14
IUPAC Name4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESNc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n1
InChIInChI=1S/C22H21ClF3N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30)
InChIKeyIQWCYXXWJKETQV-UHFFFAOYSA-N
XLogP4.06
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 121596780
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-morpholin-4-yl-5-(trifluoromethyl)-phenyl]urea
CID 52944613
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]urea
CID 52948336
8-(2-chlorophenyl)-N-[(3R,6S)-6-(2-methyl-4-pyridinyl)oxan-3-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 155556571
3-(2-Chloro-6-(trifluoromethyl)phenyl)-1-(6-(4-(2-(diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)-1-methylurea
CID 44412587
N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603179
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-6-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
CID 78320603
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(5-methoxy-4-piperazin-1-yl-2-pyridinyl)pyridin-2-amine
CID 78321237
N-[2-[[2-[(2-chloro-5-methoxypyridin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
CID 90330926
US9359338, Exe. 011
CID 118233998
3-(3-Chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
CID 118400021
3-(4-Chloro-2,6-difluorophenyl)-7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-1-ethyl-1,6-naphthyridin-2-one
CID 118400022

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 10255684) is 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Nc1nccc(COc2cccnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n1.
What is the InChIKey of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is IQWCYXXWJKETQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c23-16-4-3-14(22(24,25)26)12-17(16)31-21(34)33-10-8-32(9-11-33)19-18(2-1-6-28-19)35-13-15-5-7-29-20(27)30-15/h1-7,12H,8-11,13H2,(H,31,34)(H2,27,29,30).
What are the key properties of 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10255684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).