4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C26H29F2N5O4 — CID 67957479

IUPAC4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@H](NC(=O)CO)C1
InChIInChI=1S/C26H29F2N5O4/c1-13-21(26(36)33-17-6-5-16(9-17)32-20(35)10-34)23-24(31-13)22(29-12-30-23)18-8-15(25(27)28)4-7-19(18)37-11-14-2-3-14/h4,7-8,12,14,16-17,25,31,34H,2-3,5-6,9-11H2,1H3,(H,32,35)(H,33,36)/t16-,17-/m0/s1
InChIKeyGGBXEJKFSNTAIL-IRXDYDNUSA-N
MW513.55 g/mol
LogP3.42
Rot. Bonds9

About 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67957479) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67957479
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@H](NC(=O)CO)C1
InChIInChI=1S/C26H29F2N5O4/c1-13-21(26(36)33-17-6-5-16(9-17)32-20(35)10-34)23-24(31-13)22(29-12-30-23)18-8-15(25(27)28)4-7-19(18)37-11-14-2-3-14/h4,7-8,12,14,16-17,25,31,34H,2-3,5-6,9-11H2,1H3,(H,32,35)(H,33,36)/t16-,17-/m0/s1
InChIKeyGGBXEJKFSNTAIL-IRXDYDNUSA-N
XLogP3.42
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-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 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67957479) is 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)N[C@H]1CC[C@H](NC(=O)CO)C1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GGBXEJKFSNTAIL-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-13-21(26(36)33-17-6-5-16(9-17)32-20(35)10-34)23-24(31-13)22(29-12-30-23)18-8-15(25(27)28)4-7-19(18)37-11-14-2-3-14/h4,7-8,12,14,16-17,25,31,34H,2-3,5-6,9-11H2,1H3,(H,32,35)(H,33,36)/t16-,17-/m0/s1.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-N-[(1S,3S)-3-[(2-hydroxyacetyl)amino]cyclopentyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).