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

C23H24FN5O5 — CID 151075817

IUPAC(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C23H24FN5O5/c1-33-18-6-14(17(7-16(18)24)34-10-12-2-3-12)19-21-20(27-11-26-19)15(8-25-21)22(30)28-13-4-5-29(9-13)23(31)32/h6-8,11-13,25H,2-5,9-10H2,1H3,(H,28,30)(H,31,32)/t13-/m1/s1
InChIKeyMJBVRGVOFJITPE-CYBMUJFWSA-N
MW469.47 g/mol
LogP3.04
Rot. Bonds7

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

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 151075817) has the molecular formula C23H24FN5O5 and a molecular weight of 469.47 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID151075817
Molecular FormulaC23H24FN5O5
Molecular Weight469.47 g/mol
Exact Mass469.18
IUPAC Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c[nH]c23)c(OCC2CC2)cc1F
InChIInChI=1S/C23H24FN5O5/c1-33-18-6-14(17(7-16(18)24)34-10-12-2-3-12)19-21-20(27-11-26-19)15(8-25-21)22(30)28-13-4-5-29(9-13)23(31)32/h6-8,11-13,25H,2-5,9-10H2,1H3,(H,28,30)(H,31,32)/t13-/m1/s1
InChIKeyMJBVRGVOFJITPE-CYBMUJFWSA-N
XLogP3.04
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 151075817) is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is COc1cc(-c2ncnc3c(C(=O)N[C@@H]4CCN(C(=O)O)C4)c[nH]c23)c(OCC2CC2)cc1F.
What is the InChIKey of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is MJBVRGVOFJITPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24FN5O5/c1-33-18-6-14(17(7-16(18)24)34-10-12-2-3-12)19-21-20(27-11-26-19)15(8-25-21)22(30)28-13-4-5-29(9-13)23(31)32/h6-8,11-13,25H,2-5,9-10H2,1H3,(H,28,30)(H,31,32)/t13-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 469.47 g/mol, XLogP of 3.04, 7 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]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151075817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).