tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H35ClFN7O4S — CID 175896992

About tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175896992) has the molecular formula C29H35ClFN7O4S and a molecular weight of 632.16 g/mol. Its IUPAC name is tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175896992
• Molecular Formula: C29H35ClFN7O4S
• Molecular Weight: 632.16 g/mol
• Exact Mass: 631.21
• IUPAC Name: tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CSc1nc(C2CNCCN2C(=O)OC(C)(C)C)c2c(n1)N(C(=O)c1c(Cl)c(F)cc3c1cnn3C1CCCCO1)CC2
• InChI: InChI=1S/C29H35ClFN7O4S/c1-29(2,3)42-28(40)36-11-9-32-15-20(36)24-16-8-10-37(25(16)35-27(34-24)43-4)26(39)22-17-14-33-38(21-7-5-6-12-41-21)19(17)13-18(31)23(22)30/h13-14,20-21,32H,5-12,15H2,1-4H3
• InChIKey: ZTECEIXVSQZHQG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.16
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175896992) is tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc(C2CNCCN2C(=O)OC(C)(C)C)c2c(n1)N(C(=O)c1c(Cl)c(F)cc3c1cnn3C1CCCCO1)CC2.

What is the InChIKey of tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ZTECEIXVSQZHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN7O4S/c1-29(2,3)42-28(40)36-11-9-32-15-20(36)24-16-8-10-37(25(16)35-27(34-24)43-4)26(39)22-17-14-33-38(21-7-5-6-12-41-21)19(17)13-18(31)23(22)30/h13-14,20-21,32H,5-12,15H2,1-4H3.

What are the key properties of tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 632.16 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[5-chloro-6-fluoro-1-(oxan-2-yl)indazole-4-carbonyl]-2-methylsulfanyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175896992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).