[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

C21H21ClN4O4 — CID 118067193

IUPAC[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H21ClN4O4/c1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,23,27)
InChIKeyMJAHVCJIIACKDT-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.55
Rot. Bonds6

About [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate

[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 118067193) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID118067193
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1
InChIInChI=1S/C21H21ClN4O4/c1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,23,27)
InChIKeyMJAHVCJIIACKDT-UHFFFAOYSA-N
XLogP4.55
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;[4-[3-(prop-2-enoylamino)phenoxy]-2-[4-(4-propylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 157493901
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;4-[4-(2-methoxyethyl)piperazin-1-yl]aniline;[4-[3-(prop-2-enoylamino)phenoxy]-2-[4-(4-propylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-(4-propylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 159375609
[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;sulfane
CID 159261331
N-[3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90096094
[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237983
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-methylsulfinylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 129144570
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617
N-[3-[2-[4-(methylamino)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 162533579
[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-2-methoxyanilino]-4-(3-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate
CID 86709975
N-[3-[[3-chloro-6-[4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 155518852

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate (CID 118067193) is [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.
What is the InChIKey of [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MJAHVCJIIACKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4/h5-11H,1,12H2,2-4H3,(H,23,27).
What are the key properties of [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate?
[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 428.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118067193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).