tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate

C32H41FN6O2 — CID 59168306

IUPACtert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C32H41FN6O2/c1-21-16-24(17-29(40)41-32(4,5)6)19-34-30(21)37-14-15-38(23(3)20-37)28-18-27(25-9-11-26(33)12-10-25)35-31(36-28)39-13-7-8-22(39)2/h9-12,16,18-19,22-23H,7-8,13-15,17,20H2,1-6H3/t22-,23-/m1/s1
InChIKeyPKHIXXRAEZXLKC-DHIUTWEWSA-N
MW560.72 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate

tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate (PubChem CID 59168306) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate
PubChem CID59168306
Molecular FormulaC32H41FN6O2
Molecular Weight560.72 g/mol
Exact Mass560.33
IUPAC Nametert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1
InChIInChI=1S/C32H41FN6O2/c1-21-16-24(17-29(40)41-32(4,5)6)19-34-30(21)37-14-15-38(23(3)20-37)28-18-27(25-9-11-26(33)12-10-25)35-31(36-28)39-13-7-8-22(39)2/h9-12,16,18-19,22-23H,7-8,13-15,17,20H2,1-6H3/t22-,23-/m1/s1
InChIKeyPKHIXXRAEZXLKC-DHIUTWEWSA-N
XLogP5.57
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate (CID 59168306) is tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate is Cc1cc(CC(=O)OC(C)(C)C)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCC[C@H]3C)n2)[C@H](C)C1.
What is the InChIKey of tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate?
The InChIKey is PKHIXXRAEZXLKC-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-21-16-24(17-29(40)41-32(4,5)6)19-34-30(21)37-14-15-38(23(3)20-37)28-18-27(25-9-11-26(33)12-10-25)35-31(36-28)39-13-7-8-22(39)2/h9-12,16,18-19,22-23H,7-8,13-15,17,20H2,1-6H3/t22-,23-/m1/s1.
What are the key properties of tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate?
tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate has a molecular weight of 560.72 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(3R)-4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 59168306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).