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

C25H28F3N5O2 — CID 67955442

IUPACN-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(N)CC1F
InChIInChI=1S/C25H28F3N5O2/c1-12-20(25(34)33-18-6-5-15(29)9-17(18)26)22-23(32-12)21(30-11-31-22)16-8-14(24(27)28)4-7-19(16)35-10-13-2-3-13/h4,7-8,11,13,15,17-18,24,32H,2-3,5-6,9-10,29H2,1H3,(H,33,34)
InChIKeyGFUJSJZKEAUCEH-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.61
Rot. Bonds7

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

N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 67955442) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID67955442
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC NameN-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(N)CC1F
InChIInChI=1S/C25H28F3N5O2/c1-12-20(25(34)33-18-6-5-15(29)9-17(18)26)22-23(32-12)21(30-11-31-22)16-8-14(24(27)28)4-7-19(16)35-10-13-2-3-13/h4,7-8,11,13,15,17-18,24,32H,2-3,5-6,9-10,29H2,1H3,(H,33,34)
InChIKeyGFUJSJZKEAUCEH-UHFFFAOYSA-N
XLogP4.61
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 67955442) is N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1[nH]c2c(-c3cc(C(F)F)ccc3OCC3CC3)ncnc2c1C(=O)NC1CCC(N)CC1F.
What is the InChIKey of N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GFUJSJZKEAUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-12-20(25(34)33-18-6-5-15(29)9-17(18)26)22-23(32-12)21(30-11-31-22)16-8-14(24(27)28)4-7-19(16)35-10-13-2-3-13/h4,7-8,11,13,15,17-18,24,32H,2-3,5-6,9-10,29H2,1H3,(H,33,34).
What are the key properties of N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-fluorocyclohexyl)-4-[2-(cyclopropylmethoxy)-5-(difluoromethyl)phenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 67955442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).