tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C23H31N5O2 — CID 57495323

IUPACtert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CN(Cc2ccccc2)CC3)C1
InChIInChI=1S/C23H31N5O2/c1-23(2,3)30-22(29)28-12-9-18(14-28)26-21-19-15-27(11-10-20(19)24-16-25-21)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,24,25,26)/t18-/m0/s1
InChIKeyGSMDDYAIVBIDJW-SFHVURJKSA-N
MW409.53 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 57495323) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID57495323
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Nametert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CN(Cc2ccccc2)CC3)C1
InChIInChI=1S/C23H31N5O2/c1-23(2,3)30-22(29)28-12-9-18(14-28)26-21-19-15-27(11-10-20(19)24-16-25-21)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,24,25,26)/t18-/m0/s1
InChIKeyGSMDDYAIVBIDJW-SFHVURJKSA-N
XLogP3.46
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 57495323) is tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ncnc3c2CN(Cc2ccccc2)CC3)C1.
What is the InChIKey of tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GSMDDYAIVBIDJW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-23(2,3)30-22(29)28-12-9-18(14-28)26-21-19-15-27(11-10-20(19)24-16-25-21)13-17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H,24,25,26)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-benzyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57495323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).