4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O4 — CID 67955789

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)CO)C[C@@H]4F)c(C)[nH]c23)c1
InChIInChI=1S/C26H30FN5O4/c1-14-3-6-20(36-12-16-4-5-16)17(9-14)23-25-24(29-13-28-23)22(15(2)30-25)26(35)31-19-7-8-32(10-18(19)27)21(34)11-33/h3,6,9,13,16,18-19,30,33H,4-5,7-8,10-12H2,1-2H3,(H,31,35)/t18-,19+/m0/s1
InChIKeyBPTDJPLAXKIRNA-RBUKOAKNSA-N
MW495.56 g/mol
LogP2.69
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955789) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955789
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)CO)C[C@@H]4F)c(C)[nH]c23)c1
InChIInChI=1S/C26H30FN5O4/c1-14-3-6-20(36-12-16-4-5-16)17(9-14)23-25-24(29-13-28-23)22(15(2)30-25)26(35)31-19-7-8-32(10-18(19)27)21(34)11-33/h3,6,9,13,16,18-19,30,33H,4-5,7-8,10-12H2,1-2H3,(H,31,35)/t18-,19+/m0/s1
InChIKeyBPTDJPLAXKIRNA-RBUKOAKNSA-N
XLogP2.69
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955789) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)CO)C[C@@H]4F)c(C)[nH]c23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BPTDJPLAXKIRNA-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-14-3-6-20(36-12-16-4-5-16)17(9-14)23-25-24(29-13-28-23)22(15(2)30-25)26(35)31-19-7-8-32(10-18(19)27)21(34)11-33/h3,6,9,13,16,18-19,30,33H,4-5,7-8,10-12H2,1-2H3,(H,31,35)/t18-,19+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-N-[(3S,4R)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).