3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine

C27H26N12O6P2 — CID 157407467

IUPAC3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine
SMILESCc1cc([N+](=O)[O-])cnc1N.Nc1cnc2c(ccn2P)c1.O=[N+]([O-])c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc2c(ccn2P)c1
InChIInChI=1S/C7H6N3O2P.C7H5N3O2.C7H8N3P.C6H7N3O2/c11-10(12)6-3-5-1-2-9(13)7(5)8-4-6;11-10(12)6-3-5-1-2-8-7(5)9-4-6;8-6-3-5-1-2-10(11)7(5)9-4-6;1-4-2-5(9(10)11)3-8-6(4)7/h1-4H,13H2;1-4H,(H,8,9);1-4H,8,11H2;2-3H,1H3,(H2,7,8)
InChIKeyBNWUVFWMTJQTCW-UHFFFAOYSA-N
MW676.53 g/mol
LogP5.19
Rot. Bonds3

About 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine

3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine (PubChem CID 157407467) has the molecular formula C27H26N12O6P2 and a molecular weight of 676.53 g/mol. Its IUPAC name is 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine.

Molecular Properties

Compound Name3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine
PubChem CID157407467
Molecular FormulaC27H26N12O6P2
Molecular Weight676.53 g/mol
Exact Mass676.16
IUPAC Name3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine
SMILESCc1cc([N+](=O)[O-])cnc1N.Nc1cnc2c(ccn2P)c1.O=[N+]([O-])c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc2c(ccn2P)c1
InChIInChI=1S/C7H6N3O2P.C7H5N3O2.C7H8N3P.C6H7N3O2/c11-10(12)6-3-5-1-2-9(13)7(5)8-4-6;11-10(12)6-3-5-1-2-8-7(5)9-4-6;8-6-3-5-1-2-10(11)7(5)9-4-6;1-4-2-5(9(10)11)3-8-6(4)7/h1-4H,13H2;1-4H,(H,8,9);1-4H,8,11H2;2-3H,1H3,(H2,7,8)
InChIKeyBNWUVFWMTJQTCW-UHFFFAOYSA-N
XLogP5.19
TPSA258.67 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-5-nitro-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 68027264
5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 77395469
6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-5-nitropyridine-3-carbonitrile
CID 89743494
N-methyl-5-nitro-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 89743497
5-nitro-6-[[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 68027268
(R)-N2-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)-N2-methyl-5-nitropyridine-2,6-diamine
CID 86692155
N-methyl-N-[4-methyl-1-(5-nitro-2-pyridinyl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 9925444
1-[(3R)-1-(5-nitro-2-pyridinyl)-3-piperidinyl]-3,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2(1H)-one
CID 57916228
N-(4-nitrophenyl)-1H-pyrrolo[2,3-b]pyridin-5-amine
CID 59506780
5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 66646829
N-(4-methyl-4-nitropentyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-amine
CID 67076588
3-[(3R)-1-(5-nitropyrimidin-2-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277168

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine?
The IUPAC name of 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine (CID 157407467) is 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine.
What is the SMILES notation for 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine?
The canonical SMILES for 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine is Cc1cc([N+](=O)[O-])cnc1N.Nc1cnc2c(ccn2P)c1.O=[N+]([O-])c1cnc2[nH]ccc2c1.O=[N+]([O-])c1cnc2c(ccn2P)c1.
What is the InChIKey of 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine?
The InChIKey is BNWUVFWMTJQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N3O2P.C7H5N3O2.C7H8N3P.C6H7N3O2/c11-10(12)6-3-5-1-2-9(13)7(5)8-4-6;11-10(12)6-3-5-1-2-8-7(5)9-4-6;8-6-3-5-1-2-10(11)7(5)9-4-6;1-4-2-5(9(10)11)3-8-6(4)7/h1-4H,13H2;1-4H,(H,8,9);1-4H,8,11H2;2-3H,1H3,(H2,7,8).
What are the key properties of 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine?
3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine has a molecular weight of 676.53 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitropyridin-2-amine;5-nitro-1H-pyrrolo[2,3-b]pyridine;(5-nitropyrrolo[2,3-b]pyridin-1-yl)phosphane;1-phosphanylpyrrolo[2,3-b]pyridin-5-amine is sourced from PubChem (CID 157407467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).