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

C26H30N8O3 — CID 126667184

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3cccnc23)n1
InChIInChI=1S/C26H30N8O3/c1-31(2)17-8-12-33(13-9-17)22-15-24(37-4)20(14-23(22)34(35)36)30-26-28-11-7-19(29-26)18-16-32(3)21-6-5-10-27-25(18)21/h5-7,10-11,14-17H,8-9,12-13H2,1-4H3,(H,28,29,30)
InChIKeyGJWSFYYEVKTXAF-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.22
Rot. Bonds7

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

N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 126667184) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID126667184
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3cccnc23)n1
InChIInChI=1S/C26H30N8O3/c1-31(2)17-8-12-33(13-9-17)22-15-24(37-4)20(14-23(22)34(35)36)30-26-28-11-7-19(29-26)18-16-32(3)21-6-5-10-27-25(18)21/h5-7,10-11,14-17H,8-9,12-13H2,1-4H3,(H,28,29,30)
InChIKeyGJWSFYYEVKTXAF-UHFFFAOYSA-N
XLogP4.22
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.22
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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Related Compounds

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
4-[3-(dimethylamino)azetidin-1-yl]-6-methoxy-1-N-[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 126667286
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[4-[3-(dimethylamino)azetidin-1-yl]-2-methoxy-5-nitrophenyl]-4-quinolin-3-ylpyrimidin-2-amine
CID 118351870
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
CID 162728709
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]buta-2,3-dienamide
CID 176522265
4-(1,2-benzoxazol-3-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 126667085
tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289080

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine (CID 126667184) is N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine is COc1cc(N2CCC(N(C)C)CC2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3cccnc23)n1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is GJWSFYYEVKTXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-31(2)17-8-12-33(13-9-17)22-15-24(37-4)20(14-23(22)34(35)36)30-26-28-11-7-19(29-26)18-16-32(3)21-6-5-10-27-25(18)21/h5-7,10-11,14-17H,8-9,12-13H2,1-4H3,(H,28,29,30).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 502.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 126667184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).