N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide

C18H21ClN8O3 — CID 170317220

IUPACN-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide
SMILESCCN1[C@H](NC=O)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(NC)nc(-c3cncc(Cl)c3)nc21
InChIInChI=1S/C18H21ClN8O3/c1-3-26-17(23-8-28)12(29)13(30)18(26)27-7-22-11-15(20-2)24-14(25-16(11)27)9-4-10(19)6-21-5-9/h4-8,12-13,17-18,29-30H,3H2,1-2H3,(H,23,28)(H,20,24,25)/t12-,13+,17-,18-/m0/s1
InChIKeyPDDVDBRCCBALCN-GGNLRSJOSA-N
MW432.87 g/mol
LogP0.21
Rot. Bonds6

About N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide

N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide (PubChem CID 170317220) has the molecular formula C18H21ClN8O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide
PubChem CID170317220
Molecular FormulaC18H21ClN8O3
Molecular Weight432.87 g/mol
Exact Mass432.14
IUPAC NameN-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide
SMILESCCN1[C@H](NC=O)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(NC)nc(-c3cncc(Cl)c3)nc21
InChIInChI=1S/C18H21ClN8O3/c1-3-26-17(23-8-28)12(29)13(30)18(26)27-7-22-11-15(20-2)24-14(25-16(11)27)9-4-10(19)6-21-5-9/h4-8,12-13,17-18,29-30H,3H2,1-2H3,(H,23,28)(H,20,24,25)/t12-,13+,17-,18-/m0/s1
InChIKeyPDDVDBRCCBALCN-GGNLRSJOSA-N
XLogP0.21
TPSA141.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide 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 N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide?
The IUPAC name of N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide (CID 170317220) is N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide.
What is the SMILES notation for N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide?
The canonical SMILES for N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide is CCN1[C@H](NC=O)[C@@H](O)[C@@H](O)[C@@H]1n1cnc2c(NC)nc(-c3cncc(Cl)c3)nc21.
What is the InChIKey of N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide?
The InChIKey is PDDVDBRCCBALCN-GGNLRSJOSA-N. The full InChI is InChI=1S/C18H21ClN8O3/c1-3-26-17(23-8-28)12(29)13(30)18(26)27-7-22-11-15(20-2)24-14(25-16(11)27)9-4-10(19)6-21-5-9/h4-8,12-13,17-18,29-30H,3H2,1-2H3,(H,23,28)(H,20,24,25)/t12-,13+,17-,18-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide?
N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide has a molecular weight of 432.87 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5S)-5-[2-(5-chloro-3-pyridinyl)-6-(methylamino)purin-9-yl]-1-ethyl-3,4-dihydroxypyrrolidin-2-yl]formamide is sourced from PubChem (CID 170317220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).