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

C26H30FN5O4 — CID 66867346

IUPAC4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H30FN5O4/c1-3-22(33)32-8-4-5-16(12-32)31-26(34)18-11-28-25-23(29-14-30-24(18)25)17-9-19(27)21(35-2)10-20(17)36-13-15-6-7-15/h9-11,14-16,28H,3-8,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyXDIAKBFGXBRGCV-INIZCTEOSA-N
MW495.56 g/mol
LogP3.69
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867346) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66867346
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC[C@H](NC(=O)c2c[nH]c3c(-c4cc(F)c(OC)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C26H30FN5O4/c1-3-22(33)32-8-4-5-16(12-32)31-26(34)18-11-28-25-23(29-14-30-24(18)25)17-9-19(27)21(35-2)10-20(17)36-13-15-6-7-15/h9-11,14-16,28H,3-8,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1
InChIKeyXDIAKBFGXBRGCV-INIZCTEOSA-N
XLogP3.69
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 ≤ 53.69
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-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867346) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-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-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=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-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XDIAKBFGXBRGCV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-3-22(33)32-8-4-5-16(12-32)31-26(34)18-11-28-25-23(29-14-30-24(18)25)17-9-19(27)21(35-2)10-20(17)36-13-15-6-7-15/h9-11,14-16,28H,3-8,12-13H2,1-2H3,(H,31,34)/t16-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.69, 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-fluoro-4-methoxyphenyl]-N-[(3S)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).