4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

C20H22FN5O3 — CID 155073874

IUPAC4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCCF)n(C3CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H22FN5O3/c1-28-10-12-2-4-13(5-3-12)25-19(27)16-15-17(22)23-11-24-18(15)26(14-6-7-14)20(16)29-9-8-21/h2-5,11,14H,6-10H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyZDGRDAZFWGUUSQ-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.10
Rot. Bonds8

About 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 155073874) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID155073874
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCOCc1ccc(NC(=O)c2c(OCCF)n(C3CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H22FN5O3/c1-28-10-12-2-4-13(5-3-12)25-19(27)16-15-17(22)23-11-24-18(15)26(14-6-7-14)20(16)29-9-8-21/h2-5,11,14H,6-10H2,1H3,(H,25,27)(H2,22,23,24)
InChIKeyZDGRDAZFWGUUSQ-UHFFFAOYSA-N
XLogP3.10
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Vepafestinib
CID 134164132
3-(4-{4-Aminofuro[2,3-d]pyrimidin-5-yl}phenyl)-1-(2-fluoro-5-methoxyphenyl)urea
CID 23646940
[2-(5-Fluoro-2-methylphenoxy)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56661822
[2-(5-Fluoro-2-methyl-phenoxy)-6-methoxy-1-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56665262
Ex. Cpd. 175
CID 130384343
Ex. Cpd. 30
CID 134164079
Ex. Cpd. 41
CID 134164090
Ex. Cpd. 48
CID 134164094
Ex. Cpd. 54
CID 134164099
Ex. Cpd. 98
CID 134164141
Ex. Cpd. 173
CID 134164210
Ex. Cpd. 205
CID 134164234

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 155073874) is 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(OCCF)n(C3CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is ZDGRDAZFWGUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-28-10-12-2-4-13(5-3-12)25-19(27)16-15-17(22)23-11-24-18(15)26(14-6-7-14)20(16)29-9-8-21/h2-5,11,14H,6-10H2,1H3,(H,25,27)(H2,22,23,24).
What are the key properties of 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-cyclopropyl-6-(2-fluoroethoxy)-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 155073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).