4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

C22H27ClN6S — CID 67564378

IUPAC4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
SMILESCc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccc(Cl)cc2)=CS1
InChIInChI=1S/C22H27ClN6S/c1-15-13-26-22(25-9-4-12-29-10-2-3-11-29)28-20(15)19(24)21-27-18(14-30-21)16-5-7-17(23)8-6-16/h5-8,13-14,27H,2-4,9-12,24H2,1H3,(H,25,26,28)/b21-19+
InChIKeyFOWLOEFYDDMYTF-XUTLUUPISA-N
MW443.02 g/mol
LogP4.26
Rot. Bonds7

About 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 67564378) has the molecular formula C22H27ClN6S and a molecular weight of 443.02 g/mol. Its IUPAC name is 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
PubChem CID67564378
Molecular FormulaC22H27ClN6S
Molecular Weight443.02 g/mol
Exact Mass442.17
IUPAC Name4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
SMILESCc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccc(Cl)cc2)=CS1
InChIInChI=1S/C22H27ClN6S/c1-15-13-26-22(25-9-4-12-29-10-2-3-11-29)28-20(15)19(24)21-27-18(14-30-21)16-5-7-17(23)8-6-16/h5-8,13-14,27H,2-4,9-12,24H2,1H3,(H,25,26,28)/b21-19+
InChIKeyFOWLOEFYDDMYTF-XUTLUUPISA-N
XLogP4.26
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.02
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine (CID 67564378) is 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine is Cc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccc(Cl)cc2)=CS1.
What is the InChIKey of 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is FOWLOEFYDDMYTF-XUTLUUPISA-N. The full InChI is InChI=1S/C22H27ClN6S/c1-15-13-26-22(25-9-4-12-29-10-2-3-11-29)28-20(15)19(24)21-27-18(14-30-21)16-5-7-17(23)8-6-16/h5-8,13-14,27H,2-4,9-12,24H2,1H3,(H,25,26,28)/b21-19+.
What are the key properties of 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 443.02 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-amino-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 67564378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).