2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one

C15H21N5O — CID 168977195

IUPAC2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one
SMILESCC(C)(C)N[C@H]1CCN(c2ncc3[nH]c(=O)ccc3n2)C1
InChIInChI=1S/C15H21N5O/c1-15(2,3)19-10-6-7-20(9-10)14-16-8-12-11(18-14)4-5-13(21)17-12/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyLIRPWIPVNLMBLM-JTQLQIEISA-N
MW287.37 g/mol
LogP1.28
Rot. Bonds2

About 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one

2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one (PubChem CID 168977195) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one
PubChem CID168977195
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one
SMILESCC(C)(C)N[C@H]1CCN(c2ncc3[nH]c(=O)ccc3n2)C1
InChIInChI=1S/C15H21N5O/c1-15(2,3)19-10-6-7-20(9-10)14-16-8-12-11(18-14)4-5-13(21)17-12/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyLIRPWIPVNLMBLM-JTQLQIEISA-N
XLogP1.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one?
The IUPAC name of 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one (CID 168977195) is 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one is CC(C)(C)N[C@H]1CCN(c2ncc3[nH]c(=O)ccc3n2)C1.
What is the InChIKey of 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one?
The InChIKey is LIRPWIPVNLMBLM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N5O/c1-15(2,3)19-10-6-7-20(9-10)14-16-8-12-11(18-14)4-5-13(21)17-12/h4-5,8,10,19H,6-7,9H2,1-3H3,(H,17,21)/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one?
2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one has a molecular weight of 287.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one is sourced from PubChem (CID 168977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).