4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C29H33N7O2S — CID 156627924

IUPAC4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(CC)c3ccc(OCc4nccs4)cc3)C[C@@H]1C)nc(=O)n2C
InChIInChI=1S/C29H33N7O2S/c1-6-21-17-35(28-27-24(34(5)29(37)33-28)12-13-25(30-4)32-27)19(3)16-36(21)23(7-2)20-8-10-22(11-9-20)38-18-26-31-14-15-39-26/h8-15,19,21,23H,6-7,16-18H2,1-3,5H3/t19-,21+,23?/m0/s1
InChIKeyBGHKBUUYCXZAGM-ZPVUCFGCSA-N
MW543.70 g/mol
LogP5.36
Rot. Bonds8

About 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 156627924) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
PubChem CID156627924
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Name4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
SMILES[C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(CC)c3ccc(OCc4nccs4)cc3)C[C@@H]1C)nc(=O)n2C
InChIInChI=1S/C29H33N7O2S/c1-6-21-17-35(28-27-24(34(5)29(37)33-28)12-13-25(30-4)32-27)19(3)16-36(21)23(7-2)20-8-10-22(11-9-20)38-18-26-31-14-15-39-26/h8-15,19,21,23H,6-7,16-18H2,1-3,5H3/t19-,21+,23?/m0/s1
InChIKeyBGHKBUUYCXZAGM-ZPVUCFGCSA-N
XLogP5.36
TPSA80.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one with MolForge

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Related Compounds

2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28071318
1-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 28139766
US9617282, Example 26
CID 90431432
US11584747, Example 347
CID 156114631
Morpholine, 4-(2-((4,5-bis(4-methoxyphenyl)-1-(2-pyridinyl)-1H-imidazol-2-yl)thio)ethyl)-
CID 3045450
1-{4-[2-(4-Methylphenoxy)ethyl]piperazin-1-YL}-2-{[3-(pyrrolidin-1-YL)quinoxalin-2-YL]sulfanyl}ethan-1-one
CID 22332555
(4-((4-Methylthiazol-2-yl)methoxy)phenyl)(4-(pyridin-2-yl)piperazin-1-yl)methanone
CID 52417307
N'-[4-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
CID 145949149
4-methyl-N'-[4-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]piperazine-1-carboximidamide
CID 145956021
N'-[4-[2-(4-heptoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
CID 145961850
4-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenyl]-N-(4-methoxy-3-pyridinyl)-1,3-thiazol-2-amine
CID 71472584
N-(4-ethoxy-3-pyridinyl)-4-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-amine
CID 71472585

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 156627924) is 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(CC)c3ccc(OCc4nccs4)cc3)C[C@@H]1C)nc(=O)n2C.
What is the InChIKey of 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
The InChIKey is BGHKBUUYCXZAGM-ZPVUCFGCSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-6-21-17-35(28-27-24(34(5)29(37)33-28)12-13-25(30-4)32-27)19(3)16-36(21)23(7-2)20-8-10-22(11-9-20)38-18-26-31-14-15-39-26/h8-15,19,21,23H,6-7,16-18H2,1-3,5H3/t19-,21+,23?/m0/s1.
What are the key properties of 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?
4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 543.70 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-5-ethyl-2-methyl-4-[1-[4-(1,3-thiazol-2-ylmethoxy)phenyl]propyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 156627924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).