4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O4 — CID 50992146

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O4/c1-15-22(26(34)31-18-7-9-32(10-8-18)21(33)13-35-2)24-25(30-15)23(28-14-29-24)19-11-17(27)5-6-20(19)36-12-16-3-4-16/h5-6,11,14,16,18,30H,3-4,7-10,12-13H2,1-2H3,(H,31,34)
InChIKeyPNXBLRNITMOQSK-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50992146) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50992146
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O4/c1-15-22(26(34)31-18-7-9-32(10-8-18)21(33)13-35-2)24-25(30-15)23(28-14-29-24)19-11-17(27)5-6-20(19)36-12-16-3-4-16/h5-6,11,14,16,18,30H,3-4,7-10,12-13H2,1-2H3,(H,31,34)
InChIKeyPNXBLRNITMOQSK-UHFFFAOYSA-N
XLogP3.23
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50992146) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is PNXBLRNITMOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-15-22(26(34)31-18-7-9-32(10-8-18)21(33)13-35-2)24-25(30-15)23(28-14-29-24)19-11-17(27)5-6-20(19)36-12-16-3-4-16/h5-6,11,14,16,18,30H,3-4,7-10,12-13H2,1-2H3,(H,31,34).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-N-[1-(2-methoxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50992146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).