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

C25H28FN5O4 — CID 50991976

IUPAC4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C25H28FN5O4/c1-14-21(25(33)30-17-7-8-31(10-17)20(32)12-34-2)23-24(29-14)22(27-13-28-23)18-6-5-16(26)9-19(18)35-11-15-3-4-15/h5-6,9,13,15,17,29H,3-4,7-8,10-12H2,1-2H3,(H,30,33)/t17-/m1/s1
InChIKeyBISDCCAFBXTOID-QGZVFWFLSA-N
MW481.53 g/mol
LogP2.84
Rot. Bonds8

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

4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991976) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991976
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)C1
InChIInChI=1S/C25H28FN5O4/c1-14-21(25(33)30-17-7-8-31(10-17)20(32)12-34-2)23-24(29-14)22(27-13-28-23)18-6-5-16(26)9-19(18)35-11-15-3-4-15/h5-6,9,13,15,17,29H,3-4,7-8,10-12H2,1-2H3,(H,30,33)/t17-/m1/s1
InChIKeyBISDCCAFBXTOID-QGZVFWFLSA-N
XLogP2.84
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50991976) is 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is COCC(=O)N1CC[C@@H](NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BISDCCAFBXTOID-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14-21(25(33)30-17-7-8-31(10-17)20(32)12-34-2)23-24(29-14)22(27-13-28-23)18-6-5-16(26)9-19(18)35-11-15-3-4-15/h5-6,9,13,15,17,29H,3-4,7-8,10-12H2,1-2H3,(H,30,33)/t17-/m1/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-N-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).