2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide

C29H33N5O4S — CID 110164076

IUPAC2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide
SMILESCc1sc2ncn(CC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C29H33N5O4S/c1-18-19(2)39-28-25(18)29(37)34(17-31-28)16-24(35)32-22-15-23(38-21-10-5-4-6-11-21)27(36)26(22)33(3)14-12-20-9-7-8-13-30-20/h4-11,13,17,22-23,26-27,36H,12,14-16H2,1-3H3,(H,32,35)/t22-,23-,26+,27+/m1/s1
InChIKeySHRANEUVCHOLGQ-YWUUFRFPSA-N
MW547.68 g/mol
LogP2.71
Rot. Bonds9

About 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide

2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide (PubChem CID 110164076) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide
PubChem CID110164076
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide
SMILESCc1sc2ncn(CC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)c(=O)c2c1C
InChIInChI=1S/C29H33N5O4S/c1-18-19(2)39-28-25(18)29(37)34(17-31-28)16-24(35)32-22-15-23(38-21-10-5-4-6-11-21)27(36)26(22)33(3)14-12-20-9-7-8-13-30-20/h4-11,13,17,22-23,26-27,36H,12,14-16H2,1-3H3,(H,32,35)/t22-,23-,26+,27+/m1/s1
InChIKeySHRANEUVCHOLGQ-YWUUFRFPSA-N
XLogP2.71
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide?
The IUPAC name of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide (CID 110164076) is 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide?
The canonical SMILES for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide is Cc1sc2ncn(CC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3N(C)CCc3ccccn3)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide?
The InChIKey is SHRANEUVCHOLGQ-YWUUFRFPSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-18-19(2)39-28-25(18)29(37)34(17-31-28)16-24(35)32-22-15-23(38-21-10-5-4-6-11-21)27(36)26(22)33(3)14-12-20-9-7-8-13-30-20/h4-11,13,17,22-23,26-27,36H,12,14-16H2,1-3H3,(H,32,35)/t22-,23-,26+,27+/m1/s1.
What are the key properties of 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide?
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide has a molecular weight of 547.68 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(1R,2S,3R,4R)-3-hydroxy-2-[methyl(2-pyridin-2-ylethyl)amino]-4-phenoxycyclopentyl]acetamide is sourced from PubChem (CID 110164076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).