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

C26H28F2N8O3 — CID 126667101

IUPACN-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCN(C)C1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5cccnc45)n3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H28F2N8O3/c1-33(2)16-7-11-35(12-8-16)21-14-23(39-25(27)28)19(13-22(21)36(37)38)32-26-30-10-6-18(31-26)17-15-34(3)20-5-4-9-29-24(17)20/h4-6,9-10,13-16,25H,7-8,11-12H2,1-3H3,(H,30,31,32)
InChIKeyCZNXHZMKVIYSMN-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.81
Rot. Bonds8

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

N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 126667101) has the molecular formula C26H28F2N8O3 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID126667101
Molecular FormulaC26H28F2N8O3
Molecular Weight538.56 g/mol
Exact Mass538.23
IUPAC NameN-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCN(C)C1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5cccnc45)n3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H28F2N8O3/c1-33(2)16-7-11-35(12-8-16)21-14-23(39-25(27)28)19(13-22(21)36(37)38)32-26-30-10-6-18(31-26)17-15-34(3)20-5-4-9-29-24(17)20/h4-6,9-10,13-16,25H,7-8,11-12H2,1-3H3,(H,30,31,32)
InChIKeyCZNXHZMKVIYSMN-UHFFFAOYSA-N
XLogP4.81
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine (CID 126667101) is N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine is CN(C)C1CCN(c2cc(OC(F)F)c(Nc3nccc(-c4cn(C)c5cccnc45)n3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is CZNXHZMKVIYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3/c1-33(2)16-7-11-35(12-8-16)21-14-23(39-25(27)28)19(13-22(21)36(37)38)32-26-30-10-6-18(31-26)17-15-34(3)20-5-4-9-29-24(17)20/h4-6,9-10,13-16,25H,7-8,11-12H2,1-3H3,(H,30,31,32).
What are the key properties of N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 538.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 126667101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).