N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine

C24H26F2N8O3 — CID 126667288

IUPACN-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine
SMILESCN(C)C1CN(c2cc(OC(F)F)c(NC3N=CC=C(c4cn(C)c5cccnc45)N3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H26F2N8O3/c1-31(2)14-11-33(12-14)19-10-21(37-23(25)26)17(9-20(19)34(35)36)30-24-28-8-6-16(29-24)15-13-32(3)18-5-4-7-27-22(15)18/h4-10,13-14,23-24,29-30H,11-12H2,1-3H3
InChIKeyKZZQEDXIXAQCOL-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.24
Rot. Bonds8

About N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine

N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine (PubChem CID 126667288) has the molecular formula C24H26F2N8O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine
PubChem CID126667288
Molecular FormulaC24H26F2N8O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC NameN-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine
SMILESCN(C)C1CN(c2cc(OC(F)F)c(NC3N=CC=C(c4cn(C)c5cccnc45)N3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H26F2N8O3/c1-31(2)14-11-33(12-14)19-10-21(37-23(25)26)17(9-20(19)34(35)36)30-24-28-8-6-16(29-24)15-13-32(3)18-5-4-7-27-22(15)18/h4-10,13-14,23-24,29-30H,11-12H2,1-3H3
InChIKeyKZZQEDXIXAQCOL-UHFFFAOYSA-N
XLogP3.24
TPSA113.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine?
The IUPAC name of N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine (CID 126667288) is N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine is CN(C)C1CN(c2cc(OC(F)F)c(NC3N=CC=C(c4cn(C)c5cccnc45)N3)cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine?
The InChIKey is KZZQEDXIXAQCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3/c1-31(2)14-11-33(12-14)19-10-21(37-23(25)26)17(9-20(19)34(35)36)30-24-28-8-6-16(29-24)15-13-32(3)18-5-4-7-27-22(15)18/h4-10,13-14,23-24,29-30H,11-12H2,1-3H3.
What are the key properties of N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine?
N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine has a molecular weight of 512.52 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-[3-(dimethylamino)azetidin-1-yl]-5-nitrophenyl]-6-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1,2-dihydropyrimidin-2-amine is sourced from PubChem (CID 126667288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).