tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate

C31H35N5O6 — CID 129167745

About tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate (PubChem CID 129167745) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate
• PubChem CID: 129167745
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate
• SMILES: COc1cc(OC)cc(-c2cc3cnc(N[C@@H]4C(c5ccccc5)OC[C@@H]4NC(=O)OC(C)(C)C)nc3n(C)c2=O)c1
• InChI: InChI=1S/C31H35N5O6/c1-31(2,3)42-30(38)33-24-17-41-26(18-10-8-7-9-11-18)25(24)34-29-32-16-20-14-23(28(37)36(4)27(20)35-29)19-12-21(39-5)15-22(13-19)40-6/h7-16,24-26H,17H2,1-6H3,(H,33,38)(H,32,34,35)/t24-,25-,26?/m0/s1
• InChIKey: JDPURLQVATYLQS-NPGWBMRXSA-N
• XLogP: 4.46
• TPSA: 125.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate (CID 129167745) is tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate is COc1cc(OC)cc(-c2cc3cnc(N[C@@H]4C(c5ccccc5)OC[C@@H]4NC(=O)OC(C)(C)C)nc3n(C)c2=O)c1.

What is the InChIKey of tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate?

The InChIKey is JDPURLQVATYLQS-NPGWBMRXSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-31(2,3)42-30(38)33-24-17-41-26(18-10-8-7-9-11-18)25(24)34-29-32-16-20-14-23(28(37)36(4)27(20)35-29)19-12-21(39-5)15-22(13-19)40-6/h7-16,24-26H,17H2,1-6H3,(H,33,38)(H,32,34,35)/t24-,25-,26?/m0/s1.

What are the key properties of tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate?

tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate has a molecular weight of 573.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-4-[[6-(3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-phenyloxolan-3-yl]carbamate is sourced from PubChem (CID 129167745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).