tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

C27H31N7O3 — CID 166538332

About tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 166538332) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 166538332
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc5n[nH]c(CC6CC6)c5c4)c3n2)C1
• InChI: InChI=1S/C27H31N7O3/c1-27(2,3)37-26(35)34-11-10-18(14-34)36-23-9-8-21-24(31-23)25(29-15-28-21)30-17-6-7-20-19(13-17)22(33-32-20)12-16-4-5-16/h6-9,13,15-16,18H,4-5,10-12,14H2,1-3H3,(H,32,33)(H,28,29,30)/t18-/m0/s1
• InChIKey: KGOYJRRUVLPLRF-SFHVURJKSA-N
• XLogP: 4.99
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate (CID 166538332) is tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc5n[nH]c(CC6CC6)c5c4)c3n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is KGOYJRRUVLPLRF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-27(2,3)37-26(35)34-11-10-18(14-34)36-23-9-8-21-24(31-23)25(29-15-28-21)30-17-6-7-20-19(13-17)22(33-32-20)12-16-4-5-16/h6-9,13,15-16,18H,4-5,10-12,14H2,1-3H3,(H,32,33)(H,28,29,30)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 501.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-[[3-(cyclopropylmethyl)-2H-indazol-5-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166538332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).