N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H30N6O2S — CID 165389264

IUPACN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H30N6O2S/c1-6-26(34)29-21-15-22(24(35-5)16-23(21)33(4)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-36-25-10-8-7-9-18(19)25/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)
InChIKeyWWDDDOSRSGQRNL-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.23
Rot. Bonds10

About N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 165389264) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID165389264
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC NameN-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C27H30N6O2S/c1-6-26(34)29-21-15-22(24(35-5)16-23(21)33(4)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-36-25-10-8-7-9-18(19)25/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31)
InChIKeyWWDDDOSRSGQRNL-UHFFFAOYSA-N
XLogP5.23
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 165389264) is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3csc4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is WWDDDOSRSGQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-6-26(34)29-21-15-22(24(35-5)16-23(21)33(4)14-13-32(2)3)31-27-28-12-11-20(30-27)19-17-36-25-10-8-7-9-18(19)25/h6-12,15-17H,1,13-14H2,2-5H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 502.64 g/mol, XLogP of 5.23, 10 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]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 165389264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).