tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate

C16H25N5O2 — CID 57495324

IUPACtert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CNCC3)C1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyCNMGUVSKQOYSKC-NSHDSACASA-N
MW319.41 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate (PubChem CID 57495324) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate
PubChem CID57495324
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nametert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CNCC3)C1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3,(H,18,19,20)/t11-/m0/s1
InChIKeyCNMGUVSKQOYSKC-NSHDSACASA-N
XLogP1.54
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate (CID 57495324) is tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CNCC3)C1.
What is the InChIKey of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is CNMGUVSKQOYSKC-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)23-15(22)21-7-5-11(9-21)20-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3,(H,18,19,20)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57495324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).