N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C25H23N7S — CID 24971387

IUPACN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4ncn[nH]4)cc3)nc2n1
InChIInChI=1S/C25H23N7S/c1-33-25-27-15-20-13-21(18-5-3-2-4-6-18)23(30-24(20)31-25)19-9-7-17(8-10-19)14-26-12-11-22-28-16-29-32-22/h2-10,13,15-16,26H,11-12,14H2,1H3,(H,28,29,32)
InChIKeyKDUCDPQJPZCUHG-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.53
Rot. Bonds8

About N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 24971387) has the molecular formula C25H23N7S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID24971387
Molecular FormulaC25H23N7S
Molecular Weight453.58 g/mol
Exact Mass453.17
IUPAC NameN-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4ncn[nH]4)cc3)nc2n1
InChIInChI=1S/C25H23N7S/c1-33-25-27-15-20-13-21(18-5-3-2-4-6-18)23(30-24(20)31-25)19-9-7-17(8-10-19)14-26-12-11-22-28-16-29-32-22/h2-10,13,15-16,26H,11-12,14H2,1H3,(H,28,29,32)
InChIKeyKDUCDPQJPZCUHG-UHFFFAOYSA-N
XLogP4.53
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-{5-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}pyridine
CID 9829528
5-{2-[({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]ethyl}-1,3,4-thiadiazol-2-amine
CID 11225497
1-[1-({4-[3-phenyl-5-(1H-1,2,4-triazol-3-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11421183
6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile
CID 11504922
5-[1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1,3,4-thiadiazol-2-amine
CID 11540975
1-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11541348
2-(5-{1-[(4-{2-methoxy-6-phenylpyrido[2,3-d]pyrimidin-7-yl}phenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)pyridine
CID 11577612
[3-(4-Methylpiperazin-1-yl)propyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 11585287
4-{3-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine
CID 11621110
N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
[2-(1H-imidazol-4-yl)ethyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 11712132
3-[({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amino]propanamide
CID 24971386

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 24971387) is N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCc4ncn[nH]4)cc3)nc2n1.
What is the InChIKey of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is KDUCDPQJPZCUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7S/c1-33-25-27-15-20-13-21(18-5-3-2-4-6-18)23(30-24(20)31-25)19-9-7-17(8-10-19)14-26-12-11-22-28-16-29-32-22/h2-10,13,15-16,26H,11-12,14H2,1H3,(H,28,29,32).
What are the key properties of N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 453.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 24971387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).