N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C29H31N5O3S — CID 71082028

IUPACN-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H31N5O3S/c35-24-8-2-5-22(19-24)20-31-28(36)27-10-9-26(38-27)25-11-12-30-29(33-25)32-23-7-1-4-21(18-23)6-3-13-34-14-16-37-17-15-34/h1-2,4-5,7-12,18-19,35H,3,6,13-17,20H2,(H,31,36)(H,30,32,33)
InChIKeyRYMUTERSEKOHKI-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.85
Rot. Bonds10

About N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 71082028) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID71082028
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC NameN-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H31N5O3S/c35-24-8-2-5-22(19-24)20-31-28(36)27-10-9-26(38-27)25-11-12-30-29(33-25)32-23-7-1-4-21(18-23)6-3-13-34-14-16-37-17-15-34/h1-2,4-5,7-12,18-19,35H,3,6,13-17,20H2,(H,31,36)(H,30,32,33)
InChIKeyRYMUTERSEKOHKI-UHFFFAOYSA-N
XLogP4.85
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 16036800
[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
N-(4-methoxyphenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414446
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(1S)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 152123874
[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-3-ylmethanone
CID 132455363
N-[(2-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036740
N-[(3-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036741
N-[(4-fluorophenyl)methyl]-5-[2-(4-methoxyanilino)pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036742
5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036785
5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036792
5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777000
5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777031

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 71082028) is N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is RYMUTERSEKOHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c35-24-8-2-5-22(19-24)20-31-28(36)27-10-9-26(38-27)25-11-12-30-29(33-25)32-23-7-1-4-21(18-23)6-3-13-34-14-16-37-17-15-34/h1-2,4-5,7-12,18-19,35H,3,6,13-17,20H2,(H,31,36)(H,30,32,33).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71082028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).