N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride

C23H29ClN8O — CID 44526768

IUPACN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl
InChIInChI=1S/C23H28N8O.ClH/c1-16-14-26-23(29-21(16)28-19-7-5-4-6-18(19)22(32)24-2)27-17-8-9-20(25-15-17)31-12-10-30(3)11-13-31;/h4-9,14-15H,10-13H2,1-3H3,(H,24,32)(H2,26,27,28,29);1H
InChIKeyOONXGDFPPWOVSC-UHFFFAOYSA-N
MW468.99 g/mol
LogP3.20
Rot. Bonds6

About N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride

N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride (PubChem CID 44526768) has the molecular formula C23H29ClN8O and a molecular weight of 468.99 g/mol. Its IUPAC name is N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride
PubChem CID44526768
Molecular FormulaC23H29ClN8O
Molecular Weight468.99 g/mol
Exact Mass468.22
IUPAC NameN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl
InChIInChI=1S/C23H28N8O.ClH/c1-16-14-26-23(29-21(16)28-19-7-5-4-6-18(19)22(32)24-2)27-17-8-9-20(25-15-17)31-12-10-30(3)11-13-31;/h4-9,14-15H,10-13H2,1-3H3,(H,24,32)(H2,26,27,28,29);1H
InChIKeyOONXGDFPPWOVSC-UHFFFAOYSA-N
XLogP3.20
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The IUPAC name of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride (CID 44526768) is N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The canonical SMILES for N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.Cl.
What is the InChIKey of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
The InChIKey is OONXGDFPPWOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O.ClH/c1-16-14-26-23(29-21(16)28-19-7-5-4-6-18(19)22(32)24-2)27-17-8-9-20(25-15-17)31-12-10-30(3)11-13-31;/h4-9,14-15H,10-13H2,1-3H3,(H,24,32)(H2,26,27,28,29);1H.
What are the key properties of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride?
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride has a molecular weight of 468.99 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44526768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).