N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide

C24H27ClN6O — CID 154987256

IUPACN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H27ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyJIQGGKYQZIXHTB-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.64
Rot. Bonds6

About N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide

N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide (PubChem CID 154987256) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
PubChem CID154987256
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC NameN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H27ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyJIQGGKYQZIXHTB-UHFFFAOYSA-N
XLogP4.64
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
N-[3-[5-chloro-2-(2-methoxy-4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]oxyphenyl]propanamide
CID 164617443
1-[4-[3-[[5-chloro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71561793
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-[3-[(4S)-4-ethyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-1-yl]phenyl]propanamide
CID 145356544
1-[3-[5-chloro-2-[3-fluoro-5-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157201234
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The IUPAC name of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide (CID 154987256) is N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide is CCC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
The InChIKey is JIQGGKYQZIXHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide?
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide has a molecular weight of 450.97 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 154987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).