2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

C23H26N6S — CID 90729546

IUPAC2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1cnc(NCCCN2CCCC2)nc1C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H26N6S/c1-17-15-26-23(25-10-7-13-29-11-5-6-12-29)28-21(17)19(14-24)22-27-20(16-30-22)18-8-3-2-4-9-18/h2-4,8-9,15-16,19H,5-7,10-13H2,1H3,(H,25,26,28)
InChIKeyRBRPQFGETGPWMY-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.46
Rot. Bonds8

About 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 90729546) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID90729546
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESCc1cnc(NCCCN2CCCC2)nc1C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H26N6S/c1-17-15-26-23(25-10-7-13-29-11-5-6-12-29)28-21(17)19(14-24)22-27-20(16-30-22)18-8-3-2-4-9-18/h2-4,8-9,15-16,19H,5-7,10-13H2,1H3,(H,25,26,28)
InChIKeyRBRPQFGETGPWMY-UHFFFAOYSA-N
XLogP4.46
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
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-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028
2-N-ethyl-5-methyl-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 80831891
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 62900558
2-[2-(5-methylhexan-2-ylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 90941252
4-(1-methylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 129086023
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]-5-methylpyrimidin-2-yl]amino]butanoate
CID 91038568
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
2-(2-chloro-5-methylpyrimidin-4-yl)-2-(4-ethyl-1,3-thiazol-2-yl)acetonitrile
CID 91461717

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (CID 90729546) is 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is Cc1cnc(NCCCN2CCCC2)nc1C(C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is RBRPQFGETGPWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-17-15-26-23(25-10-7-13-29-11-5-6-12-29)28-21(17)19(14-24)22-27-20(16-30-22)18-8-3-2-4-9-18/h2-4,8-9,15-16,19H,5-7,10-13H2,1H3,(H,25,26,28).
What are the key properties of 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 418.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrimidin-4-yl]-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 90729546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).