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

C19H19Cl2N7O2 — CID 126562406

IUPAC5-[[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
SMILESCC1CN(c2nc(Oc3cncc(C(N)=O)c3)nc3[nH]c(/C=C/Cl)c(Cl)c23)CC1N
InChIInChI=1S/C19H19Cl2N7O2/c1-9-7-28(8-12(9)22)18-14-15(21)13(2-3-20)25-17(14)26-19(27-18)30-11-4-10(16(23)29)5-24-6-11/h2-6,9,12H,7-8,22H2,1H3,(H2,23,29)(H,25,26,27)/b3-2+
InChIKeyBLMSTSHJJKGNHL-NSCUHMNNSA-N
MW448.31 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 126562406) has the molecular formula C19H19Cl2N7O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID126562406
Molecular FormulaC19H19Cl2N7O2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name5-[[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
SMILESCC1CN(c2nc(Oc3cncc(C(N)=O)c3)nc3[nH]c(/C=C/Cl)c(Cl)c23)CC1N
InChIInChI=1S/C19H19Cl2N7O2/c1-9-7-28(8-12(9)22)18-14-15(21)13(2-3-20)25-17(14)26-19(27-18)30-11-4-10(16(23)29)5-24-6-11/h2-6,9,12H,7-8,22H2,1H3,(H2,23,29)(H,25,26,27)/b3-2+
InChIKeyBLMSTSHJJKGNHL-NSCUHMNNSA-N
XLogP2.89
TPSA136.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-(1,5-naphthyridin-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine
CID 71718200
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]pyridine-3-carboxylic acid
CID 63852585
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(5-methylsulfinyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155371018
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-[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
2-(3-amino-4-methylpyrrolidin-1-yl)quinoline-3-carboxamide
CID 103577370
2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123634529
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
5-[[4-[(3R)-3-aminopyrrolidin-1-yl]-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyridine-3-carbonitrile
CID 148664444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CN(c2nc(Oc3cncc(C(N)=O)c3)nc3[nH]c(/C=C/Cl)c(Cl)c23)CC1N.
What is the InChIKey of 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?
The InChIKey is BLMSTSHJJKGNHL-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2/c1-9-7-28(8-12(9)22)18-14-15(21)13(2-3-20)25-17(14)26-19(27-18)30-11-4-10(16(23)29)5-24-6-11/h2-6,9,12H,7-8,22H2,1H3,(H2,23,29)(H,25,26,27)/b3-2+.
What are the key properties of 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?
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 has a molecular weight of 448.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126562406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).