1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C27H30ClN9O3 — CID 140816847

IUPAC1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILES[C-]#[N+]c1ccc2c(c1)c(CCC)nn2-c1nc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIInChI=1S/C27H30ClN9O3/c1-7-8-20-18-13-17(29-2)9-10-22(18)36(33-20)26-19(28)16-30-27(32-26)31-21-14-24(37(38)39)23(15-25(21)40-6)35(5)12-11-34(3)4/h9-10,13-16H,7-8,11-12H2,1,3-6H3,(H,30,31,32)
InChIKeyJVEVIOJORNZWAP-UHFFFAOYSA-N
MW564.05 g/mol
LogP5.63
Rot. Bonds11

About 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 140816847) has the molecular formula C27H30ClN9O3 and a molecular weight of 564.05 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
PubChem CID140816847
Molecular FormulaC27H30ClN9O3
Molecular Weight564.05 g/mol
Exact Mass563.22
IUPAC Name1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
SMILES[C-]#[N+]c1ccc2c(c1)c(CCC)nn2-c1nc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)ncc1Cl
InChIInChI=1S/C27H30ClN9O3/c1-7-8-20-18-13-17(29-2)9-10-22(18)36(33-20)26-19(28)16-30-27(32-26)31-21-14-24(37(38)39)23(15-25(21)40-6)35(5)12-11-34(3)4/h9-10,13-16H,7-8,11-12H2,1,3-6H3,(H,30,31,32)
InChIKeyJVEVIOJORNZWAP-UHFFFAOYSA-N
XLogP5.63
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.05
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
CID 157319056
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
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
CID 171500385
2-[4-chloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol
CID 147570438
1-(2-chloro-3-methoxyphenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-3-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 178145825
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
1-N-[5-bromo-4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 155324470
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 140816847) is 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is [C-]#[N+]c1ccc2c(c1)c(CCC)nn2-c1nc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)ncc1Cl.
What is the InChIKey of 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
The InChIKey is JVEVIOJORNZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O3/c1-7-8-20-18-13-17(29-2)9-10-22(18)36(33-20)26-19(28)16-30-27(32-26)31-21-14-24(37(38)39)23(15-25(21)40-6)35(5)12-11-34(3)4/h9-10,13-16H,7-8,11-12H2,1,3-6H3,(H,30,31,32).
What are the key properties of 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?
1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 564.05 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-(5-isocyano-3-propylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 140816847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).