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

C25H28FN5O3 — CID 67957207

IUPACN-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C25H28FN5O3/c1-13-8-18(10-31(13)15(3)32)30-25(33)21-14(2)29-24-22(27-12-28-23(21)24)19-9-17(26)6-7-20(19)34-11-16-4-5-16/h6-7,9,12-13,16,18,29H,4-5,8,10-11H2,1-3H3,(H,30,33)/t13-,18-/m1/s1
InChIKeySLDFUUVQRHODAC-FZKQIMNGSA-N
MW465.53 g/mol
LogP3.60
Rot. Bonds6

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

N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957207) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957207
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C[C@H]1C
InChIInChI=1S/C25H28FN5O3/c1-13-8-18(10-31(13)15(3)32)30-25(33)21-14(2)29-24-22(27-12-28-23(21)24)19-9-17(26)6-7-20(19)34-11-16-4-5-16/h6-7,9,12-13,16,18,29H,4-5,8,10-11H2,1-3H3,(H,30,33)/t13-,18-/m1/s1
InChIKeySLDFUUVQRHODAC-FZKQIMNGSA-N
XLogP3.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-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 N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957207) is N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1C[C@H](NC(=O)c2c(C)[nH]c3c(-c4cc(F)ccc4OCC4CC4)ncnc23)C[C@H]1C.
What is the InChIKey of N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is SLDFUUVQRHODAC-FZKQIMNGSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-13-8-18(10-31(13)15(3)32)30-25(33)21-14(2)29-24-22(27-12-28-23(21)24)19-9-17(26)6-7-20(19)34-11-16-4-5-16/h6-7,9,12-13,16,18,29H,4-5,8,10-11H2,1-3H3,(H,30,33)/t13-,18-/m1/s1.
What are the key properties of N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-1-acetyl-5-methylpyrrolidin-3-yl]-4-[2-(cyclopropylmethoxy)-5-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).