5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide

C18H19ClN8O2 — CID 89460987

IUPAC5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide
SMILESCCc1[nH]c2nc(Oc3cnc(C(N)=O)nc3)nc(N3CC4C(N)C4C3)c2c1Cl
InChIInChI=1S/C18H19ClN8O2/c1-2-10-12(19)11-15(24-10)25-18(29-7-3-22-16(14(21)28)23-4-7)26-17(11)27-5-8-9(6-27)13(8)20/h3-4,8-9,13H,2,5-6,20H2,1H3,(H2,21,28)(H,24,25,26)
InChIKeyHEGVPWCTNYIDEC-UHFFFAOYSA-N
MW414.86 g/mol
LogP1.25
Rot. Bonds5

About 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide

5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide (PubChem CID 89460987) has the molecular formula C18H19ClN8O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide
PubChem CID89460987
Molecular FormulaC18H19ClN8O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide
SMILESCCc1[nH]c2nc(Oc3cnc(C(N)=O)nc3)nc(N3CC4C(N)C4C3)c2c1Cl
InChIInChI=1S/C18H19ClN8O2/c1-2-10-12(19)11-15(24-10)25-18(29-7-3-22-16(14(21)28)23-4-7)26-17(11)27-5-8-9(6-27)13(8)20/h3-4,8-9,13H,2,5-6,20H2,1H3,(H2,21,28)(H,24,25,26)
InChIKeyHEGVPWCTNYIDEC-UHFFFAOYSA-N
XLogP1.25
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71718200
1-[1-[5-chloro-6-ethyl-2-(2-methylpyrimidin-5-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]-N,N-dimethylmethanamine
CID 126551249
1-(5-chloro-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 78113531
3-[5-chloro-6-ethyl-2-[(E)-1-(methylideneamino)-3-methyliminoprop-1-en-2-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 126563139
methyl 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxylate
CID 89460995
N-[3-(5-bromo-6-ethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 89460612
N-[1-[5-chloro-6-ethyl-2-(3-methylimidazo[4,5-b]pyridin-6-yl)oxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 126562380
1-[5-chloro-6-ethyl-2-(2-pyridin-3-yloxypyrimidin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine
CID 89460737
5-[[4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-6-[(E)-2-chloroethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carboxamide
CID 126562406
5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine
CID 89460698
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
5-[[5-chloro-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrimidin-2-amine
CID 89460804

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide?
The IUPAC name of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide (CID 89460987) is 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide is CCc1[nH]c2nc(Oc3cnc(C(N)=O)nc3)nc(N3CC4C(N)C4C3)c2c1Cl.
What is the InChIKey of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide?
The InChIKey is HEGVPWCTNYIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN8O2/c1-2-10-12(19)11-15(24-10)25-18(29-7-3-22-16(14(21)28)23-4-7)26-17(11)27-5-8-9(6-27)13(8)20/h3-4,8-9,13H,2,5-6,20H2,1H3,(H2,21,28)(H,24,25,26).
What are the key properties of 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide?
5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide has a molecular weight of 414.86 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyrimidine-2-carboxamide is sourced from PubChem (CID 89460987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).