N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide

C27H22Cl2N6O3S — CID 25094198

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccsc3)c2=O)cc1
InChIInChI=1S/C27H22Cl2N6O3S/c1-38-19-5-3-17(4-6-19)23-26(37)35(10-9-30-25(36)18-8-11-39-15-18)24-22(33-23)14-32-27(34-24)31-13-16-2-7-20(28)21(29)12-16/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,30,36)(H,31,32,34)
InChIKeyHDMMPHYKRJFCHA-UHFFFAOYSA-N
MW581.49 g/mol
LogP5.27
Rot. Bonds9

About N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide (PubChem CID 25094198) has the molecular formula C27H22Cl2N6O3S and a molecular weight of 581.49 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide
PubChem CID25094198
Molecular FormulaC27H22Cl2N6O3S
Molecular Weight581.49 g/mol
Exact Mass580.09
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccsc3)c2=O)cc1
InChIInChI=1S/C27H22Cl2N6O3S/c1-38-19-5-3-17(4-6-19)23-26(37)35(10-9-30-25(36)18-8-11-39-15-18)24-22(33-23)14-32-27(34-24)31-13-16-2-7-20(28)21(29)12-16/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,30,36)(H,31,32,34)
InChIKeyHDMMPHYKRJFCHA-UHFFFAOYSA-N
XLogP5.27
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-(7-(3,4-dichlorobenzylamino)-3-(4-methoxyphenyl)-2-oxopyrido[4,3-b]pyrazin-1(2H)-yl)ethyl)acetamide
CID 24831822
N-(2-(2-(3,4-dichlorobenzylamino)-6-(4-methoxyphenyl)-7-oxopteridin-8(7H)-yl)ethyl)acetamide
CID 24970336
N-(2-(2-(3,4-dichlorobenzylamino)-6-(4-methoxyphenyl)-7-oxopteridin-8(7H)-yl)ethyl)benzamide
CID 25094160
6-(4-Methoxyphenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232597
2-Methoxy-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3232612
2-(Ethylamino)-8-[(3-methoxyphenyl)methyl]-6-thiophen-2-ylpteridin-7-one
CID 3232773
2-Anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233141
2-Phenoxy-6-phenyl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233718
2-(4-Methoxyphenoxy)-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233809
8-[(3-Methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
CID 3234562
3-(2-(3,4-dichlorobenzylamino)-6-(4-methoxyphenyl)-7-oxopteridin-8(7H)-yl)propanamide
CID 44573664
2-(2-(3,4-dichlorobenzylamino)-6-(4-methoxyphenyl)-7-oxopteridin-8(7H)-yl)ethylsulfamic acid
CID 25093881

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide (CID 25094198) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(=O)c3ccsc3)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide?
The InChIKey is HDMMPHYKRJFCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O3S/c1-38-19-5-3-17(4-6-19)23-26(37)35(10-9-30-25(36)18-8-11-39-15-18)24-22(33-23)14-32-27(34-24)31-13-16-2-7-20(28)21(29)12-16/h2-8,11-12,14-15H,9-10,13H2,1H3,(H,30,36)(H,31,32,34).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 581.49 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 25094198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).