4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O5 — CID 66865932

IUPAC4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H30FN5O5/c1-35-13-22(33)32-7-3-4-16(11-32)31-26(34)18-10-28-25-23(29-14-30-24(18)25)17-8-19(27)21(36-2)9-20(17)37-12-15-5-6-15/h8-10,14-16,28H,3-7,11-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyODMLDQJJQAVRMZ-INIZCTEOSA-N
MW511.55 g/mol
LogP2.93
Rot. Bonds9

About 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66865932) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66865932
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H30FN5O5/c1-35-13-22(33)32-7-3-4-16(11-32)31-26(34)18-10-28-25-23(29-14-30-24(18)25)17-8-19(27)21(36-2)9-20(17)37-12-15-5-6-15/h8-10,14-16,28H,3-7,11-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyODMLDQJJQAVRMZ-INIZCTEOSA-N
XLogP2.93
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66865932) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is ODMLDQJJQAVRMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-35-13-22(33)32-7-3-4-16(11-32)31-26(34)18-10-28-25-23(29-14-30-24(18)25)17-8-19(27)21(36-2)9-20(17)37-12-15-5-6-15/h8-10,14-16,28H,3-7,11-13H2,1-2H3,(H,31,34)/t16-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-(2-methoxyacetyl)piperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66865932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).