N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide

C27H29ClN6O2S — CID 166063988

IUPACN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide
SMILESCOc1cc(N2CCN(C)CC2)c(NC(=O)CCCl)cc1Nc1nccc(-c2csc3ccccc23)n1
InChIInChI=1S/C27H29ClN6O2S/c1-33-11-13-34(14-12-33)23-16-24(36-2)22(15-21(23)30-26(35)7-9-28)32-27-29-10-8-20(31-27)19-17-37-25-6-4-3-5-18(19)25/h3-6,8,10,15-17H,7,9,11-14H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyPWAZOQFDYBGWDH-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.43
Rot. Bonds8

About N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide

N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide (PubChem CID 166063988) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide
PubChem CID166063988
Molecular FormulaC27H29ClN6O2S
Molecular Weight537.09 g/mol
Exact Mass536.18
IUPAC NameN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide
SMILESCOc1cc(N2CCN(C)CC2)c(NC(=O)CCCl)cc1Nc1nccc(-c2csc3ccccc23)n1
InChIInChI=1S/C27H29ClN6O2S/c1-33-11-13-34(14-12-33)23-16-24(36-2)22(15-21(23)30-26(35)7-9-28)32-27-29-10-8-20(31-27)19-17-37-25-6-4-3-5-18(19)25/h3-6,8,10,15-17H,7,9,11-14H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyPWAZOQFDYBGWDH-UHFFFAOYSA-N
XLogP5.43
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
(E)-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]-4-morpholin-4-ylbut-2-enamide
CID 171103737
tert-butyl 3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 164853555
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
4-(difluoromethoxy)-3-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 121280266
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 169437941
tert-butyl 3-[3-[4-[2-acetamido-4-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperazin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 164853466
N-[4-methoxy-5-[[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 178090180
N-[2-fluoro-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232243
[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
CID 138648279

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide (CID 166063988) is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The canonical SMILES for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide is COc1cc(N2CCN(C)CC2)c(NC(=O)CCCl)cc1Nc1nccc(-c2csc3ccccc23)n1.
What is the InChIKey of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The InChIKey is PWAZOQFDYBGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-33-11-13-34(14-12-33)23-16-24(36-2)22(15-21(23)30-26(35)7-9-28)32-27-29-10-8-20(31-27)19-17-37-25-6-4-3-5-18(19)25/h3-6,8,10,15-17H,7,9,11-14H2,1-2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide has a molecular weight of 537.09 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide is sourced from PubChem (CID 166063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).