tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate

C27H27N7O3 — CID 155238916

About tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate

tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate (PubChem CID 155238916) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate
• PubChem CID: 155238916
• Molecular Formula: C27H27N7O3
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.22
• IUPAC Name: tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate
• SMILES: C=C1c2c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H27N7O3/c1-15-18(32-26(36)37-27(2,3)4)13-34-22(15)20(21-23(28)30-14-31-24(21)34)16-8-10-17(11-9-16)25(35)33-19-7-5-6-12-29-19/h5-12,14,18H,1,13H2,2-4H3,(H,32,36)(H2,28,30,31)(H,29,33,35)/t18-/m1/s1
• InChIKey: SKSLRZIAWFJARW-GOSISDBHSA-N
• XLogP: 4.25
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate (CID 155238916) is tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate is C=C1c2c(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate?

The InChIKey is SKSLRZIAWFJARW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-15-18(32-26(36)37-27(2,3)4)13-34-22(15)20(21-23(28)30-14-31-24(21)34)16-8-10-17(11-9-16)25(35)33-19-7-5-6-12-29-19/h5-12,14,18H,1,13H2,2-4H3,(H,32,36)(H2,28,30,31)(H,29,33,35)/t18-/m1/s1.

What are the key properties of tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate?

tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate has a molecular weight of 497.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-4-amino-6-methylidene-5-[4-(pyridin-2-ylcarbamoyl)phenyl]-7,8-dihydropyrimido[5,4-b]pyrrolizin-7-yl]carbamate is sourced from PubChem (CID 155238916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).