(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride

C17H23Cl2N7O2S — CID 166853685

IUPAC(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride
SMILESCCn1cc(Cl)c2cnc(NC(=C/N)/C(Cl)=N/C[C@H]3CCN(S(C)(=O)=O)C3)nc21
InChIInChI=1S/C17H23Cl2N7O2S/c1-3-25-10-13(18)12-8-22-17(24-16(12)25)23-14(6-20)15(19)21-7-11-4-5-26(9-11)29(2,27)28/h6,8,10-11H,3-5,7,9,20H2,1-2H3,(H,22,23,24)/b14-6+,21-15-/t11-/m1/s1
InChIKeyKOYYXHUCQSGPIM-JVZLXHKISA-N
MW460.39 g/mol
LogP2.24
Rot. Bonds7

About (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride

(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride (PubChem CID 166853685) has the molecular formula C17H23Cl2N7O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride
PubChem CID166853685
Molecular FormulaC17H23Cl2N7O2S
Molecular Weight460.39 g/mol
Exact Mass459.10
IUPAC Name(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride
SMILESCCn1cc(Cl)c2cnc(NC(=C/N)/C(Cl)=N/C[C@H]3CCN(S(C)(=O)=O)C3)nc21
InChIInChI=1S/C17H23Cl2N7O2S/c1-3-25-10-13(18)12-8-22-17(24-16(12)25)23-14(6-20)15(19)21-7-11-4-5-26(9-11)29(2,27)28/h6,8,10-11H,3-5,7,9,20H2,1-2H3,(H,22,23,24)/b14-6+,21-15-/t11-/m1/s1
InChIKeyKOYYXHUCQSGPIM-JVZLXHKISA-N
XLogP2.24
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride with MolForge

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Related Compounds

5-chloro-N-(3-chloro-1-cyclopropylpyrazol-4-yl)-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710573
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 138710508
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 62064992
5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 165098636
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 109483119
5-(3-ethylpyrrolidin-1-yl)sulfonyl-N-methylpyrimidin-2-amine
CID 113418709
5-chloro-4-ethoxy-N-(1-methylsulfonylpiperidin-3-yl)pyrimidin-2-amine
CID 166240638
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
[1-[[5-chloro-6-(propylamino)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
CID 115966945
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride?
The IUPAC name of (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride (CID 166853685) is (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride?
The canonical SMILES for (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride is CCn1cc(Cl)c2cnc(NC(=C/N)/C(Cl)=N/C[C@H]3CCN(S(C)(=O)=O)C3)nc21.
What is the InChIKey of (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride?
The InChIKey is KOYYXHUCQSGPIM-JVZLXHKISA-N. The full InChI is InChI=1S/C17H23Cl2N7O2S/c1-3-25-10-13(18)12-8-22-17(24-16(12)25)23-14(6-20)15(19)21-7-11-4-5-26(9-11)29(2,27)28/h6,8,10-11H,3-5,7,9,20H2,1-2H3,(H,22,23,24)/b14-6+,21-15-/t11-/m1/s1.
What are the key properties of (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride?
(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride has a molecular weight of 460.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride is sourced from PubChem (CID 166853685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).