tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate

C29H34F3N5O4 — CID 123185954

About tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate

tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate (PubChem CID 123185954) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate
• PubChem CID: 123185954
• Molecular Formula: C29H34F3N5O4
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.26
• IUPAC Name: tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate
• SMILES: Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H34F3N5O4/c1-14-22(27(38)36-17-10-19(30)20(11-17)37-28(39)41-29(2,3)4)24-25(35-14)23(33-13-34-24)18-9-16(26(31)32)7-8-21(18)40-12-15-5-6-15/h7-9,13,15,17,19-20,26,35H,5-6,10-12H2,1-4H3,(H,36,38)(H,37,39)/t17-,19+,20-/m0/s1
• InChIKey: ZCVILWGFJTWLPA-SXLOBPIMSA-N
• XLogP: 5.78
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate (CID 123185954) is tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1C[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate?

The InChIKey is ZCVILWGFJTWLPA-SXLOBPIMSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-14-22(27(38)36-17-10-19(30)20(11-17)37-28(39)41-29(2,3)4)24-25(35-14)23(33-13-34-24)18-9-16(26(31)32)7-8-21(18)40-12-15-5-6-15/h7-9,13,15,17,19-20,26,35H,5-6,10-12H2,1-4H3,(H,36,38)(H,37,39)/t17-,19+,20-/m0/s1.

What are the key properties of tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate?

tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate has a molecular weight of 573.62 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R,4R)-4-[[4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-fluorocyclopentyl]carbamate is sourced from PubChem (CID 123185954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).