tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C28H37N7O3 — CID 58324757

IUPACtert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1
InChIInChI=1S/C28H37N7O3/c1-27(2,3)38-26(36)34-22-19-8-17-9-20(22)12-28(10-17,11-19)16-33-23-21(13-29)15-32-25(35-23)31-14-18-6-5-7-30-24(18)37-4/h5-7,15,17,19-20,22H,8-12,14,16H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,22?,28?
InChIKeyUIMBHYNOUVNHFV-JILCDULPSA-N
MW519.65 g/mol
LogP4.50
Rot. Bonds8

About tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58324757) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58324757
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Nametert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESCOc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1
InChIInChI=1S/C28H37N7O3/c1-27(2,3)38-26(36)34-22-19-8-17-9-20(22)12-28(10-17,11-19)16-33-23-21(13-29)15-32-25(35-23)31-14-18-6-5-7-30-24(18)37-4/h5-7,15,17,19-20,22H,8-12,14,16H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,22?,28?
InChIKeyUIMBHYNOUVNHFV-JILCDULPSA-N
XLogP4.50
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58324757) is tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is COc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(NC(=O)OC(C)(C)C)[C@@H](C4)C3)n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is UIMBHYNOUVNHFV-JILCDULPSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-27(2,3)38-26(36)34-22-19-8-17-9-20(22)12-28(10-17,11-19)16-33-23-21(13-29)15-32-25(35-23)31-14-18-6-5-7-30-24(18)37-4/h5-7,15,17,19-20,22H,8-12,14,16H2,1-4H3,(H,34,36)(H2,31,32,33,35)/t17?,19-,20+,22?,28?.
What are the key properties of tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58324757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).