5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C21H21ClF3N7 — CID 156768862

IUPAC5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)
InChIKeyJNAOGJWOQFVLOM-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.78
Rot. Bonds5

About 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768862) has the molecular formula C21H21ClF3N7 and a molecular weight of 463.90 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768862
Molecular FormulaC21H21ClF3N7
Molecular Weight463.90 g/mol
Exact Mass463.15
IUPAC Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)
InChIKeyJNAOGJWOQFVLOM-UHFFFAOYSA-N
XLogP4.78
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fanotaprim
CID 134812633
Jnj-38893777
CID 16742146
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
SD-208
CID 10316032
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
6-N,6-N-dimethyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328377
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768862) is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JNAOGJWOQFVLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 463.90 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).