N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

C21H16N6O2 — CID 88864710

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C21H16N6O2/c1-12-5-14-15(9-24-20(14)23-7-12)19-16(22-2)10-26-21(27-19)25-8-13-3-4-17-18(6-13)29-11-28-17/h3-7,9-10H,8,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyMOJYHCDQFNRKIU-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 88864710) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
PubChem CID88864710
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C)cc12
InChIInChI=1S/C21H16N6O2/c1-12-5-14-15(9-24-20(14)23-7-12)19-16(22-2)10-26-21(27-19)25-8-13-3-4-17-18(6-13)29-11-28-17/h3-7,9-10H,8,11H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyMOJYHCDQFNRKIU-UHFFFAOYSA-N
XLogP4.22
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 59414410
4-ethyl-1-[5-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]-2-pyridinyl]piperidin-4-ol
CID 59414301
N-(1,3-benzodioxol-5-ylmethyl)-4-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-pyrazin-2-ylpyrimidin-2-amine
CID 46960991
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-4-(1-methylimidazol-2-yl)pyrimidin-2-amine
CID 92567567
N-benzyl-6-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 11522531
N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 99621533
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112892815
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 166627552
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112522048

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine (CID 88864710) is N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is [C-]#[N+]c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C)cc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is MOJYHCDQFNRKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-12-5-14-15(9-24-20(14)23-7-12)19-16(22-2)10-26-21(27-19)25-8-13-3-4-17-18(6-13)29-11-28-17/h3-7,9-10H,8,11H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 384.40 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 88864710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).