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

C23H24FN5O4 — CID 67957033

IUPAC(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C23H24FN5O4/c1-12-18(22(30)28-15-6-7-29(9-15)23(31)32)20-21(27-12)19(25-11-26-20)16-5-4-14(24)8-17(16)33-10-13-2-3-13/h4-5,8,11,13,15,27H,2-3,6-7,9-10H2,1H3,(H,28,30)(H,31,32)/t15-/m1/s1
InChIKeyGTJJINHPTRXLLX-OAHLLOKOSA-N
MW453.47 g/mol
LogP3.34
Rot. Bonds6

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

(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67957033) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID67957033
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)O)C1
InChIInChI=1S/C23H24FN5O4/c1-12-18(22(30)28-15-6-7-29(9-15)23(31)32)20-21(27-12)19(25-11-26-20)16-5-4-14(24)8-17(16)33-10-13-2-3-13/h4-5,8,11,13,15,27H,2-3,6-7,9-10H2,1H3,(H,28,30)(H,31,32)/t15-/m1/s1
InChIKeyGTJJINHPTRXLLX-OAHLLOKOSA-N
XLogP3.34
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 67957033) is (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-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-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is GTJJINHPTRXLLX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-12-18(22(30)28-15-6-7-29(9-15)23(31)32)20-21(27-12)19(25-11-26-20)16-5-4-14(24)8-17(16)33-10-13-2-3-13/h4-5,8,11,13,15,27H,2-3,6-7,9-10H2,1H3,(H,28,30)(H,31,32)/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67957033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).