3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride

C21H24Cl2N8O — CID 44526827

IUPAC3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl
InChIInChI=1S/C21H23ClN8O.ClH/c1-29-9-11-30(12-10-29)15-6-4-14(5-7-15)26-21-25-13-16(22)20(28-21)27-17-3-2-8-24-18(17)19(23)31;/h2-8,13H,9-12H2,1H3,(H2,23,31)(H2,25,26,27,28);1H
InChIKeySMIYHLRCHULOJN-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.28
Rot. Bonds6

About 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride

3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride (PubChem CID 44526827) has the molecular formula C21H24Cl2N8O and a molecular weight of 475.38 g/mol. Its IUPAC name is 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
PubChem CID44526827
Molecular FormulaC21H24Cl2N8O
Molecular Weight475.38 g/mol
Exact Mass474.15
IUPAC Name3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl
InChIInChI=1S/C21H23ClN8O.ClH/c1-29-9-11-30(12-10-29)15-6-4-14(5-7-15)26-21-25-13-16(22)20(28-21)27-17-3-2-8-24-18(17)19(23)31;/h2-8,13H,9-12H2,1H3,(H2,23,31)(H2,25,26,27,28);1H
InChIKeySMIYHLRCHULOJN-UHFFFAOYSA-N
XLogP3.28
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride 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

6-cyclopropyl-N-[6-ethyl-2-(methylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548181
6-cyclopropyl-N-[2-[2-hydroxyethyl(methyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548191
6-cyclopropyl-N-[2-[ethyl(2-hydroxyethyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548195
6-cyclopropyl-N-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyridin-3-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548209
6-cyclopropyl-N-[2-(piperidine-1-carbonyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548252
N-[2-(azetidine-1-carbonyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548288
6-cyclopropyl-N-[2-(ethylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548290
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[2-(pyrrolidine-1-carbonyl)-3-pyridinyl]pyrazine-2-carboxamide
CID 58548310
6-cyclopropyl-N-[2-[ethyl(methyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548327
6-cyclopropyl-N-[6-cyclopropyl-2-(dimethylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548331
6-cyclopropyl-N-[2-[methyl(oxan-4-yl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548348
6-cyclopropyl-N-[2-[cyclopropyl(methyl)carbamoyl]-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548381

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride (CID 44526827) is 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1.Cl.
What is the InChIKey of 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
The InChIKey is SMIYHLRCHULOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O.ClH/c1-29-9-11-30(12-10-29)15-6-4-14(5-7-15)26-21-25-13-16(22)20(28-21)27-17-3-2-8-24-18(17)19(23)31;/h2-8,13H,9-12H2,1H3,(H2,23,31)(H2,25,26,27,28);1H.
What are the key properties of 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride?
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride has a molecular weight of 475.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 44526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).