3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid

C19H18ClN5O3S — CID 175696484

IUPAC3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C19H18ClN5O3S/c20-14-11-21-19(24-17(14)23-15-5-10-29-16(15)18(26)27)22-12-1-3-13(4-2-12)25-6-8-28-9-7-25/h1-5,10-11H,6-9H2,(H,26,27)(H2,21,22,23,24)
InChIKeyUPJNPSZTTUVQKZ-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.21
Rot. Bonds6

About 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid

3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 175696484) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
PubChem CID175696484
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIInChI=1S/C19H18ClN5O3S/c20-14-11-21-19(24-17(14)23-15-5-10-29-16(15)18(26)27)22-12-1-3-13(4-2-12)25-6-8-28-9-7-25/h1-5,10-11H,6-9H2,(H,26,27)(H2,21,22,23,24)
InChIKeyUPJNPSZTTUVQKZ-UHFFFAOYSA-N
XLogP4.21
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
8-[[5-chloro-4-[[2-(prop-2-ynylcarbamoyl)thiophen-3-yl]amino]pyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylic acid
CID 90991626
5-chloro-2-N-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 131729555
N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
CID 70880335
carbamoyl 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-3-carboxylate
CID 174997403

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid (CID 175696484) is 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid is O=C(O)c1sccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl.
What is the InChIKey of 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is UPJNPSZTTUVQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c20-14-11-21-19(24-17(14)23-15-5-10-29-16(15)18(26)27)22-12-1-3-13(4-2-12)25-6-8-28-9-7-25/h1-5,10-11H,6-9H2,(H,26,27)(H2,21,22,23,24).
What are the key properties of 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid?
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 431.91 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 175696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).