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

C23H28N8O — CID 25122370

IUPACN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C
InChIInChI=1S/C23H28N8O/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)
InChIKeyNMYHORFLAGAFBV-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.78
Rot. Bonds6

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

N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide (PubChem CID 25122370) has the molecular formula C23H28N8O and a molecular weight of 432.53 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.

Molecular Properties

Compound NameN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
PubChem CID25122370
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC NameN-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C
InChIInChI=1S/C23H28N8O/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)
InChIKeyNMYHORFLAGAFBV-UHFFFAOYSA-N
XLogP2.78
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide with MolForge

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Related Compounds

2-[[5-methyl-2-[[6-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
CID 71044083
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
4-methyl-6-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-1,4-benzoxazin-3-one
CID 59405589
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
CID 156831601
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616

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?
The IUPAC name of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide (CID 25122370) is N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide.
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?
The canonical SMILES for N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C.
What is the InChIKey of N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is NMYHORFLAGAFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/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).
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?
N-methyl-2-[[5-methyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 432.53 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 25122370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).