(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid

C26H30FN5O5 — CID 67033065

IUPAC(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)c(F)cc4OCC4CC4)ncnc23)CCN1C(=O)O
InChIInChI=1S/C26H30FN5O5/c1-4-18-17(7-8-32(18)26(34)35)31-25(33)21-13(2)30-24-22(28-12-29-23(21)24)15-9-20(36-3)16(27)10-19(15)37-11-14-5-6-14/h9-10,12,14,17-18,30H,4-8,11H2,1-3H3,(H,31,33)(H,34,35)/t17-,18?/m1/s1
InChIKeySAXCESMOQRBHHO-QNSVNVJESA-N
MW511.55 g/mol
LogP4.13
Rot. Bonds8

About (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid (PubChem CID 67033065) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid
PubChem CID67033065
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid
SMILESCCC1[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)c(F)cc4OCC4CC4)ncnc23)CCN1C(=O)O
InChIInChI=1S/C26H30FN5O5/c1-4-18-17(7-8-32(18)26(34)35)31-25(33)21-13(2)30-24-22(28-12-29-23(21)24)15-9-20(36-3)16(27)10-19(15)37-11-14-5-6-14/h9-10,12,14,17-18,30H,4-8,11H2,1-3H3,(H,31,33)(H,34,35)/t17-,18?/m1/s1
InChIKeySAXCESMOQRBHHO-QNSVNVJESA-N
XLogP4.13
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid (CID 67033065) is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid is CCC1[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(OC)c(F)cc4OCC4CC4)ncnc23)CCN1C(=O)O.
What is the InChIKey of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid?
The InChIKey is SAXCESMOQRBHHO-QNSVNVJESA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-4-18-17(7-8-32(18)26(34)35)31-25(33)21-13(2)30-24-22(28-12-29-23(21)24)15-9-20(36-3)16(27)10-19(15)37-11-14-5-6-14/h9-10,12,14,17-18,30H,4-8,11H2,1-3H3,(H,31,33)(H,34,35)/t17-,18?/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]-2-ethylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67033065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).