2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H23ClFN7O2 — CID 46174271

IUPAC2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2
InChIInChI=1S/C22H23ClFN7O2/c1-12-6-13(23)7-18(33-5-4-31-9-14(24)8-26-31)19(12)20-16-10-30(22(32)27-15-2-3-15)11-17(16)28-21(25)29-20/h6-9,15H,2-5,10-11H2,1H3,(H,27,32)(H2,25,28,29)
InChIKeyZTPOILYDIGZOGI-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.29
Rot. Bonds6

About 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 46174271) has the molecular formula C22H23ClFN7O2 and a molecular weight of 471.92 g/mol. Its IUPAC name is 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID46174271
Molecular FormulaC22H23ClFN7O2
Molecular Weight471.92 g/mol
Exact Mass471.16
IUPAC Name2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2
InChIInChI=1S/C22H23ClFN7O2/c1-12-6-13(23)7-18(33-5-4-31-9-14(24)8-26-31)19(12)20-16-10-30(22(32)27-15-2-3-15)11-17(16)28-21(25)29-20/h6-9,15H,2-5,10-11H2,1H3,(H,27,32)(H2,25,28,29)
InChIKeyZTPOILYDIGZOGI-UHFFFAOYSA-N
XLogP3.29
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 46174271) is 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2.
What is the InChIKey of 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is ZTPOILYDIGZOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O2/c1-12-6-13(23)7-18(33-5-4-31-9-14(24)8-26-31)19(12)20-16-10-30(22(32)27-15-2-3-15)11-17(16)28-21(25)29-20/h6-9,15H,2-5,10-11H2,1H3,(H,27,32)(H2,25,28,29).
What are the key properties of 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46174271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).