4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H30FN5O6 — CID 67032938

IUPAC4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)C[C@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H30FN5O6/c1-12-21(25(35)31-17-8-32(9-18(17)34)26(36)13(2)33)23-24(30-12)22(28-11-29-23)15-6-20(37-3)16(27)7-19(15)38-10-14-4-5-14/h6-7,11,13-14,17-18,30,33-34H,4-5,8-10H2,1-3H3,(H,31,35)/t13-,17+,18+/m0/s1
InChIKeyKLADIWVZVSREQA-MORSLUCNSA-N
MW527.55 g/mol
LogP1.55
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67032938) has the molecular formula C26H30FN5O6 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67032938
Molecular FormulaC26H30FN5O6
Molecular Weight527.55 g/mol
Exact Mass527.22
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)C[C@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C26H30FN5O6/c1-12-21(25(35)31-17-8-32(9-18(17)34)26(36)13(2)33)23-24(30-12)22(28-11-29-23)15-6-20(37-3)16(27)7-19(15)38-10-14-4-5-14/h6-7,11,13-14,17-18,30,33-34H,4-5,8-10H2,1-3H3,(H,31,35)/t13-,17+,18+/m0/s1
InChIKeyKLADIWVZVSREQA-MORSLUCNSA-N
XLogP1.55
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-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)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67032938) is 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1cc(-c2ncnc3c(C(=O)N[C@@H]4CN(C(=O)[C@H](C)O)C[C@H]4O)c(C)[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is KLADIWVZVSREQA-MORSLUCNSA-N. The full InChI is InChI=1S/C26H30FN5O6/c1-12-21(25(35)31-17-8-32(9-18(17)34)26(36)13(2)33)23-24(30-12)22(28-11-29-23)15-6-20(37-3)16(27)7-19(15)38-10-14-4-5-14/h6-7,11,13-14,17-18,30,33-34H,4-5,8-10H2,1-3H3,(H,31,35)/t13-,17+,18+/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).