1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol

C19H29ClN4O4 — CID 123729569

IUPAC1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCCC(OC(C)(C)C)C(O)NCCn1c(C2OC2OC)cc2cnc(Cl)nc21
InChIInChI=1S/C19H29ClN4O4/c1-6-13(28-19(2,3)4)16(25)21-7-8-24-12(14-17(26-5)27-14)9-11-10-22-18(20)23-15(11)24/h9-10,13-14,16-17,21,25H,6-8H2,1-5H3
InChIKeyYHEKBRIDJQWVEU-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.63
Rot. Bonds9

About 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol

1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol (PubChem CID 123729569) has the molecular formula C19H29ClN4O4 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol
PubChem CID123729569
Molecular FormulaC19H29ClN4O4
Molecular Weight412.92 g/mol
Exact Mass412.19
IUPAC Name1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCCC(OC(C)(C)C)C(O)NCCn1c(C2OC2OC)cc2cnc(Cl)nc21
InChIInChI=1S/C19H29ClN4O4/c1-6-13(28-19(2,3)4)16(25)21-7-8-24-12(14-17(26-5)27-14)9-11-10-22-18(20)23-15(11)24/h9-10,13-14,16-17,21,25H,6-8H2,1-5H3
InChIKeyYHEKBRIDJQWVEU-UHFFFAOYSA-N
XLogP2.63
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-7-[2-[[1-hydroxy-3-[(2-methylpropan-2-yl)oxy]butyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]oxetan-3-ol
CID 123801116
2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 163513549
tert-butyl N-[2-[2-chloro-6-[ethoxy(methoxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 121290216
tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 87428127
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605
2-chloro-7-[(2S)-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-methylbutyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 138646479
4-chloro-12-ethyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-ol
CID 130412037
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
methyl 2-chloro-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118997943
2-chloro-N,7-diethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 137482872
2-chloro-7-pentan-3-ylpyrrolo[2,3-d]pyrimidine
CID 58015932
2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 139515990

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The IUPAC name of 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol (CID 123729569) is 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol.
What is the SMILES notation for 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The canonical SMILES for 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol is CCC(OC(C)(C)C)C(O)NCCn1c(C2OC2OC)cc2cnc(Cl)nc21.
What is the InChIKey of 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The InChIKey is YHEKBRIDJQWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O4/c1-6-13(28-19(2,3)4)16(25)21-7-8-24-12(14-17(26-5)27-14)9-11-10-22-18(20)23-15(11)24/h9-10,13-14,16-17,21,25H,6-8H2,1-5H3.
What are the key properties of 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol?
1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol has a molecular weight of 412.92 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-6-(3-methoxyoxiran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethylamino]-2-[(2-methylpropan-2-yl)oxy]butan-1-ol is sourced from PubChem (CID 123729569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).