tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate

C33H43ClFN7O2 — CID 58325262

IUPACtert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)C(F)C1
InChIInChI=1S/C33H43ClFN7O2/c1-32(2,3)44-31(43)42-9-8-27(26(35)18-42)40-28-22-10-20-11-23(28)14-33(12-20,13-22)19-39-29-24(15-36)17-38-30(41-29)37-16-21-6-4-5-7-25(21)34/h4-7,17,20,22-23,26-28,40H,8-14,16,18-19H2,1-3H3,(H2,37,38,39,41)/t20?,22-,23+,26?,27?,28?,33?
InChIKeyQXOBOPSFRPDUBH-BWZCIRAOSA-N
MW624.21 g/mol
LogP6.16
Rot. Bonds8

About tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 58325262) has the molecular formula C33H43ClFN7O2 and a molecular weight of 624.21 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate
PubChem CID58325262
Molecular FormulaC33H43ClFN7O2
Molecular Weight624.21 g/mol
Exact Mass623.32
IUPAC Nametert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)C(F)C1
InChIInChI=1S/C33H43ClFN7O2/c1-32(2,3)44-31(43)42-9-8-27(26(35)18-42)40-28-22-10-20-11-23(28)14-33(12-20,13-22)19-39-29-24(15-36)17-38-30(41-29)37-16-21-6-4-5-7-25(21)34/h4-7,17,20,22-23,26-28,40H,8-14,16,18-19H2,1-3H3,(H2,37,38,39,41)/t20?,22-,23+,26?,27?,28?,33?
InChIKeyQXOBOPSFRPDUBH-BWZCIRAOSA-N
XLogP6.16
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.21
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate (CID 58325262) is tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2C#N)(C4)C3)C(F)C1.
What is the InChIKey of tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is QXOBOPSFRPDUBH-BWZCIRAOSA-N. The full InChI is InChI=1S/C33H43ClFN7O2/c1-32(2,3)44-31(43)42-9-8-27(26(35)18-42)40-28-22-10-20-11-23(28)14-33(12-20,13-22)19-39-29-24(15-36)17-38-30(41-29)37-16-21-6-4-5-7-25(21)34/h4-7,17,20,22-23,26-28,40H,8-14,16,18-19H2,1-3H3,(H2,37,38,39,41)/t20?,22-,23+,26?,27?,28?,33?.
What are the key properties of tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 624.21 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 58325262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).