[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate

C17H18N4O3 — CID 163584633

IUPAC[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate
SMILESCc1nc(N2C[C@@H](N)C[C@H]2COC=O)c2oc3ccccc3c2n1
InChIInChI=1S/C17H18N4O3/c1-10-19-15-13-4-2-3-5-14(13)24-16(15)17(20-10)21-7-11(18)6-12(21)8-23-9-22/h2-5,9,11-12H,6-8,18H2,1H3/t11-,12-/m0/s1
InChIKeyRHKIHSJDAPIVAW-RYUDHWBXSA-N
MW326.36 g/mol
LogP1.76
Rot. Bonds4

About [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate

[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate (PubChem CID 163584633) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate.

Molecular Properties

Compound Name[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate
PubChem CID163584633
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate
SMILESCc1nc(N2C[C@@H](N)C[C@H]2COC=O)c2oc3ccccc3c2n1
InChIInChI=1S/C17H18N4O3/c1-10-19-15-13-4-2-3-5-14(13)24-16(15)17(20-10)21-7-11(18)6-12(21)8-23-9-22/h2-5,9,11-12H,6-8,18H2,1H3/t11-,12-/m0/s1
InChIKeyRHKIHSJDAPIVAW-RYUDHWBXSA-N
XLogP1.76
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate?
The IUPAC name of [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate (CID 163584633) is [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate.
What is the SMILES notation for [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate?
The canonical SMILES for [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate is Cc1nc(N2C[C@@H](N)C[C@H]2COC=O)c2oc3ccccc3c2n1.
What is the InChIKey of [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate?
The InChIKey is RHKIHSJDAPIVAW-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-19-15-13-4-2-3-5-14(13)24-16(15)17(20-10)21-7-11(18)6-12(21)8-23-9-22/h2-5,9,11-12H,6-8,18H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate?
[(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate has a molecular weight of 326.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-amino-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl formate is sourced from PubChem (CID 163584633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).