methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

C28H31N7O4 — CID 130208326

IUPACmethyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)C[C@H]3CCCN3C)cc2C)nc1-n1ccc2ccccc21
InChIInChI=1S/C28H31N7O4/c1-18-14-24(33(3)17-20-9-7-12-32(20)2)25(35(37)38)15-22(18)30-28-29-16-21(27(36)39-4)26(31-28)34-13-11-19-8-5-6-10-23(19)34/h5-6,8,10-11,13-16,20H,7,9,12,17H2,1-4H3,(H,29,30,31)/t20-/m1/s1
InChIKeyNNRAYNRLGRZUBN-HXUWFJFHSA-N
MW529.60 g/mol
LogP4.70
Rot. Bonds8

About methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate

methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (PubChem CID 130208326) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
PubChem CID130208326
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Namemethyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)C[C@H]3CCCN3C)cc2C)nc1-n1ccc2ccccc21
InChIInChI=1S/C28H31N7O4/c1-18-14-24(33(3)17-20-9-7-12-32(20)2)25(35(37)38)15-22(18)30-28-29-16-21(27(36)39-4)26(31-28)34-13-11-19-8-5-6-10-23(19)34/h5-6,8,10-11,13-16,20H,7,9,12,17H2,1-4H3,(H,29,30,31)/t20-/m1/s1
InChIKeyNNRAYNRLGRZUBN-HXUWFJFHSA-N
XLogP4.70
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate (CID 130208326) is methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cc([N+](=O)[O-])c(N(C)C[C@H]3CCCN3C)cc2C)nc1-n1ccc2ccccc21.
What is the InChIKey of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?
The InChIKey is NNRAYNRLGRZUBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-18-14-24(33(3)17-20-9-7-12-32(20)2)25(35(37)38)15-22(18)30-28-29-16-21(27(36)39-4)26(31-28)34-13-11-19-8-5-6-10-23(19)34/h5-6,8,10-11,13-16,20H,7,9,12,17H2,1-4H3,(H,29,30,31)/t20-/m1/s1.
What are the key properties of methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate?
methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-indol-1-yl-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-nitroanilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).