[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate

C32H37FN8O3 — CID 175715233

IUPAC[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate
SMILESCC(C)(C)c1nc(Nc2ncc3cc(C(=O)Nc4ccccc4F)n(C4CCCC4)c3n2)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C32H37FN8O3/c1-32(2,3)27-25(44-31(43)40-16-14-34-15-17-40)12-13-26(37-27)38-30-35-19-20-18-24(29(42)36-23-11-7-6-10-22(23)33)41(28(20)39-30)21-8-4-5-9-21/h6-7,10-13,18-19,21,34H,4-5,8-9,14-17H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyZRPAUJFHGIRTFD-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.78
Rot. Bonds6

About [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate

[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate (PubChem CID 175715233) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate
PubChem CID175715233
Molecular FormulaC32H37FN8O3
Molecular Weight600.70 g/mol
Exact Mass600.30
IUPAC Name[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate
SMILESCC(C)(C)c1nc(Nc2ncc3cc(C(=O)Nc4ccccc4F)n(C4CCCC4)c3n2)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C32H37FN8O3/c1-32(2,3)27-25(44-31(43)40-16-14-34-15-17-40)12-13-26(37-27)38-30-35-19-20-18-24(29(42)36-23-11-7-6-10-22(23)33)41(28(20)39-30)21-8-4-5-9-21/h6-7,10-13,18-19,21,34H,4-5,8-9,14-17H2,1-3H3,(H,36,42)(H,35,37,38,39)
InChIKeyZRPAUJFHGIRTFD-UHFFFAOYSA-N
XLogP5.78
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate?
The IUPAC name of [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate (CID 175715233) is [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate?
The canonical SMILES for [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate is CC(C)(C)c1nc(Nc2ncc3cc(C(=O)Nc4ccccc4F)n(C4CCCC4)c3n2)ccc1OC(=O)N1CCNCC1.
What is the InChIKey of [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate?
The InChIKey is ZRPAUJFHGIRTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3/c1-32(2,3)27-25(44-31(43)40-16-14-34-15-17-40)12-13-26(37-27)38-30-35-19-20-18-24(29(42)36-23-11-7-6-10-22(23)33)41(28(20)39-30)21-8-4-5-9-21/h6-7,10-13,18-19,21,34H,4-5,8-9,14-17H2,1-3H3,(H,36,42)(H,35,37,38,39).
What are the key properties of [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate?
[2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-[[7-cyclopentyl-6-[(2-fluorophenyl)carbamoyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl] piperazine-1-carboxylate is sourced from PubChem (CID 175715233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).