N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide

C20H22N6O3S — CID 168866708

IUPACN-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccsc1C(=O)NO
InChIInChI=1S/C20H22N6O3S/c1-13-12-21-20(24-18(13)23-16-6-11-30-17(16)19(27)25-28)22-14-2-4-15(5-3-14)26-7-9-29-10-8-26/h2-6,11-12,28H,7-10H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyMPDCDKSKBWZNQH-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.29
Rot. Bonds6

About N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide

N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 168866708) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID168866708
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC NameN-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccsc1C(=O)NO
InChIInChI=1S/C20H22N6O3S/c1-13-12-21-20(24-18(13)23-16-6-11-30-17(16)19(27)25-28)22-14-2-4-15(5-3-14)26-7-9-29-10-8-26/h2-6,11-12,28H,7-10H2,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyMPDCDKSKBWZNQH-UHFFFAOYSA-N
XLogP3.29
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
3-methyl-N-(4-morpholin-4-ylphenyl)thiophen-2-amine
CID 174739915
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
N-[4-[(5-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 117080779
N-[[2-[[5-iodo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]carbamoyl]benzamide
CID 70880335

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 168866708) is N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccsc1C(=O)NO.
What is the InChIKey of N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is MPDCDKSKBWZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-13-12-21-20(24-18(13)23-16-6-11-30-17(16)19(27)25-28)22-14-2-4-15(5-3-14)26-7-9-29-10-8-26/h2-6,11-12,28H,7-10H2,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide?
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 168866708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).