N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C28H29ClN6OS — CID 59468576

IUPACN-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(Cl)c5)s4)n3)c2)C1
InChIInChI=1S/C28H29ClN6OS/c1-34(2)23-12-14-35(18-23)22-8-4-7-21(16-22)32-28-30-13-11-24(33-28)25-9-10-26(37-25)27(36)31-17-19-5-3-6-20(29)15-19/h3-11,13,15-16,23H,12,14,17-18H2,1-2H3,(H,31,36)(H,30,32,33)
InChIKeyREUHPIIWIXHYQM-UHFFFAOYSA-N
MW533.10 g/mol
LogP5.67
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59468576) has the molecular formula C28H29ClN6OS and a molecular weight of 533.10 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59468576
Molecular FormulaC28H29ClN6OS
Molecular Weight533.10 g/mol
Exact Mass532.18
IUPAC NameN-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(Cl)c5)s4)n3)c2)C1
InChIInChI=1S/C28H29ClN6OS/c1-34(2)23-12-14-35(18-23)22-8-4-7-21(16-22)32-28-30-13-11-24(33-28)25-9-10-26(37-25)27(36)31-17-19-5-3-6-20(29)15-19/h3-11,13,15-16,23H,12,14,17-18H2,1-2H3,(H,31,36)(H,30,32,33)
InChIKeyREUHPIIWIXHYQM-UHFFFAOYSA-N
XLogP5.67
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59468576) is N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CN(C)C1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(Cl)c5)s4)n3)c2)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is REUHPIIWIXHYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6OS/c1-34(2)23-12-14-35(18-23)22-8-4-7-21(16-22)32-28-30-13-11-24(33-28)25-9-10-26(37-25)27(36)31-17-19-5-3-6-20(29)15-19/h3-11,13,15-16,23H,12,14,17-18H2,1-2H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 533.10 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59468576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).