[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol

C26H31N7O3 — CID 130208377

IUPAC[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(CO)n(C)c3ccccc23)n1
InChIInChI=1S/C26H31N7O3/c1-17-14-22(31(4)13-12-30(2)3)23(33(35)36)15-20(17)29-26-27-11-10-19(28-26)25-18-8-6-7-9-21(18)32(5)24(25)16-34/h6-11,14-15,34H,12-13,16H2,1-5H3,(H,27,28,29)
InChIKeyWIUXRZXVDCRSOM-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.09
Rot. Bonds9

About [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol

[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol (PubChem CID 130208377) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol.

Molecular Properties

Compound Name[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
PubChem CID130208377
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(CO)n(C)c3ccccc23)n1
InChIInChI=1S/C26H31N7O3/c1-17-14-22(31(4)13-12-30(2)3)23(33(35)36)15-20(17)29-26-27-11-10-19(28-26)25-18-8-6-7-9-21(18)32(5)24(25)16-34/h6-11,14-15,34H,12-13,16H2,1-5H3,(H,27,28,29)
InChIKeyWIUXRZXVDCRSOM-UHFFFAOYSA-N
XLogP4.09
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 159212255
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one
CID 148555791
carbon dioxide;4-N-[2-(dimethylamino)ethyl]-1-N-[4-(1,4-dimethylindol-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;methane
CID 159197927
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 165389273
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane
CID 162027426
2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 121280247
1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
CID 157404617
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide;methane
CID 157246123
1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 122667010
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol?
The IUPAC name of [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol (CID 130208377) is [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol.
What is the SMILES notation for [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol?
The canonical SMILES for [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol is Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(CO)n(C)c3ccccc23)n1.
What is the InChIKey of [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol?
The InChIKey is WIUXRZXVDCRSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-17-14-22(31(4)13-12-30(2)3)23(33(35)36)15-20(17)29-26-27-11-10-19(28-26)25-18-8-6-7-9-21(18)32(5)24(25)16-34/h6-11,14-15,34H,12-13,16H2,1-5H3,(H,27,28,29).
What are the key properties of [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol?
[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol has a molecular weight of 489.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol is sourced from PubChem (CID 130208377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).