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'}

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Related Compounds

4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 67563201
2-N-ethyl-5-methyl-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 80831891
5-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 62993016
4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408
2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90729546
1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 67564157
5-(4-chlorophenyl)-4-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 171989086
4-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 129086023
N-[2-(azepan-1-yl)ethyl]-5-chloropyrimidin-2-amine
CID 79557528
(2E)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882178
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197

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).