[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate

C12H17N5O2 — CID 140866823

IUPAC[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate
SMILESNc1nc2c(c(N3CC[C@H](OC=O)C3)n1)CCCN2
InChIInChI=1S/C12H17N5O2/c13-12-15-10-9(2-1-4-14-10)11(16-12)17-5-3-8(6-17)19-7-18/h7-8H,1-6H2,(H3,13,14,15,16)/t8-/m0/s1
InChIKeyIPKOMWHWWHBFCA-QMMMGPOBSA-N
MW263.30 g/mol
LogP0.17
Rot. Bonds3

About [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate

[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate (PubChem CID 140866823) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate.

Molecular Properties

Compound Name[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate
PubChem CID140866823
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate
SMILESNc1nc2c(c(N3CC[C@H](OC=O)C3)n1)CCCN2
InChIInChI=1S/C12H17N5O2/c13-12-15-10-9(2-1-4-14-10)11(16-12)17-5-3-8(6-17)19-7-18/h7-8H,1-6H2,(H3,13,14,15,16)/t8-/m0/s1
InChIKeyIPKOMWHWWHBFCA-QMMMGPOBSA-N
XLogP0.17
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate?
The IUPAC name of [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate (CID 140866823) is [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate.
What is the SMILES notation for [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate?
The canonical SMILES for [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate is Nc1nc2c(c(N3CC[C@H](OC=O)C3)n1)CCCN2.
What is the InChIKey of [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate?
The InChIKey is IPKOMWHWWHBFCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N5O2/c13-12-15-10-9(2-1-4-14-10)11(16-12)17-5-3-8(6-17)19-7-18/h7-8H,1-6H2,(H3,13,14,15,16)/t8-/m0/s1.
What are the key properties of [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate?
[(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate has a molecular weight of 263.30 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(2-amino-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl] formate is sourced from PubChem (CID 140866823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).