tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C27H35ClFN5O2 — CID 58325033

IUPACtert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C27H35ClFN5O2/c1-26(2,3)36-25(35)33-22-18-8-16-9-19(22)12-27(10-16,11-18)15-32-23-21(29)14-31-24(34-23)30-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,33,35)(H2,30,31,32,34)/t16?,18-,19+,22?,27?
InChIKeyKZPLWZKAJMLUGV-ZGLFVULVSA-N
MW516.06 g/mol
LogP6.01
Rot. Bonds7

About tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325033) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325033
Molecular FormulaC27H35ClFN5O2
Molecular Weight516.06 g/mol
Exact Mass515.25
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2
InChIInChI=1S/C27H35ClFN5O2/c1-26(2,3)36-25(35)33-22-18-8-16-9-19(22)12-27(10-16,11-18)15-32-23-21(29)14-31-24(34-23)30-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,33,35)(H2,30,31,32,34)/t16?,18-,19+,22?,27?
InChIKeyKZPLWZKAJMLUGV-ZGLFVULVSA-N
XLogP6.01
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325033) is tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is CC(C)(C)OC(=O)NC1[C@@H]2CC3C[C@H]1CC(CNc1nc(NCc4ccccc4Cl)ncc1F)(C3)C2.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is KZPLWZKAJMLUGV-ZGLFVULVSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-26(2,3)36-25(35)33-22-18-8-16-9-19(22)12-27(10-16,11-18)15-32-23-21(29)14-31-24(34-23)30-13-17-6-4-5-7-20(17)28/h4-7,14,16,18-19,22H,8-13,15H2,1-3H3,(H,33,35)(H2,30,31,32,34)/t16?,18-,19+,22?,27?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 516.06 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-5-[[[2-[(2-chlorophenyl)methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).