4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine

C24H28N6OS — CID 164619227

IUPAC4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine
SMILESC(=N/c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NC1CCCC1)\c1cccs1
InChIInChI=1S/C24H28N6OS/c1-2-5-18(4-1)27-23-22(25-16-21-6-3-15-32-21)17-26-24(29-23)28-19-7-9-20(10-8-19)30-11-13-31-14-12-30/h3,6-10,15-18H,1-2,4-5,11-14H2,(H2,26,27,28,29)/b25-16+
InChIKeyBZWNZFFSUAFMCL-PCLIKHOPSA-N
MW448.60 g/mol
LogP5.22
Rot. Bonds7

About 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine

4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine (PubChem CID 164619227) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine
PubChem CID164619227
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine
SMILESC(=N/c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NC1CCCC1)\c1cccs1
InChIInChI=1S/C24H28N6OS/c1-2-5-18(4-1)27-23-22(25-16-21-6-3-15-32-21)17-26-24(29-23)28-19-7-9-20(10-8-19)30-11-13-31-14-12-30/h3,6-10,15-18H,1-2,4-5,11-14H2,(H2,26,27,28,29)/b25-16+
InChIKeyBZWNZFFSUAFMCL-PCLIKHOPSA-N
XLogP5.22
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
1-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-cyclohexylurea
CID 59363109
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-morpholin-4-ylphenyl)-7,8-dihydropurine-2,8-diamine
CID 143262426
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine (CID 164619227) is 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine is C(=N/c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NC1CCCC1)\c1cccs1.
What is the InChIKey of 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine?
The InChIKey is BZWNZFFSUAFMCL-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-2-5-18(4-1)27-23-22(25-16-21-6-3-15-32-21)17-26-24(29-23)28-19-7-9-20(10-8-19)30-11-13-31-14-12-30/h3,6-10,15-18H,1-2,4-5,11-14H2,(H2,26,27,28,29)/b25-16+.
What are the key properties of 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine?
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine has a molecular weight of 448.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5-(thiophen-2-ylmethylideneamino)pyrimidine-2,4-diamine is sourced from PubChem (CID 164619227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).