N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

C26H29N7OS — CID 20741362

IUPACN-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESc1cc(Nc2nccc(-c3nccs3)n2)cc(OCCCN2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C26H29N7OS/c1-3-22(30-26-29-10-7-24(31-26)25-28-11-18-35-25)19-23(4-1)34-17-2-12-32-13-15-33(16-14-32)20-21-5-8-27-9-6-21/h1,3-11,18-19H,2,12-17,20H2,(H,29,30,31)
InChIKeyWTKRWKIIEDFTFW-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.33
Rot. Bonds10

About N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 20741362) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID20741362
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC NameN-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESc1cc(Nc2nccc(-c3nccs3)n2)cc(OCCCN2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C26H29N7OS/c1-3-22(30-26-29-10-7-24(31-26)25-28-11-18-35-25)19-23(4-1)34-17-2-12-32-13-15-33(16-14-32)20-21-5-8-27-9-6-21/h1,3-11,18-19H,2,12-17,20H2,(H,29,30,31)
InChIKeyWTKRWKIIEDFTFW-UHFFFAOYSA-N
XLogP4.33
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(pyridin-4-ylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10292069
4-[4-(hydroxymethyl)piperazin-1-yl]-N-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]butanamide
CID 59980730
N-[3-[(3-fluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10134251
N-[3-[(3-aminophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10199490
N-(3,5-dimethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 25169255
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate
CID 19811563
2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 71104515
4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 71104604
[1-[3-[3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]anilino]propyl]pyrrolidin-2-yl]methanol
CID 20741320
N-[3-(2,3-dichlorophenyl)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10157736
4-(furan-2-yl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 14722198
N-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 142712821

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (CID 20741362) is N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is c1cc(Nc2nccc(-c3nccs3)n2)cc(OCCCN2CCN(Cc3ccncc3)CC2)c1.
What is the InChIKey of N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is WTKRWKIIEDFTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-3-22(30-26-29-10-7-24(31-26)25-28-11-18-35-25)19-23(4-1)34-17-2-12-32-13-15-33(16-14-32)20-21-5-8-27-9-6-21/h1,3-11,18-19H,2,12-17,20H2,(H,29,30,31).
What are the key properties of N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 487.63 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 20741362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).