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

C26H30FN5O3 — CID 50992145

IUPAC4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O3/c1-3-21(33)32-10-8-18(9-11-32)31-26(34)22-15(2)30-25-23(28-14-29-24(22)25)19-12-17(27)6-7-20(19)35-13-16-4-5-16/h6-7,12,14,16,18,30H,3-5,8-11,13H2,1-2H3,(H,31,34)
InChIKeyQMIDDXORRHOLCT-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.99
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50992145) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50992145
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C26H30FN5O3/c1-3-21(33)32-10-8-18(9-11-32)31-26(34)22-15(2)30-25-23(28-14-29-24(22)25)19-12-17(27)6-7-20(19)35-13-16-4-5-16/h6-7,12,14,16,18,30H,3-5,8-11,13H2,1-2H3,(H,31,34)
InChIKeyQMIDDXORRHOLCT-UHFFFAOYSA-N
XLogP3.99
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50992145) is 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is QMIDDXORRHOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-3-21(33)32-10-8-18(9-11-32)31-26(34)22-15(2)30-25-23(28-14-29-24(22)25)19-12-17(27)6-7-20(19)35-13-16-4-5-16/h6-7,12,14,16,18,30H,3-5,8-11,13H2,1-2H3,(H,31,34).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).