(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine

C29H35N9 — CID 123747247

IUPAC(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine
SMILES[H]/N=C/C(/C=N/C)c1ccc(-c2c3c(nn2C)CC/C2=C/N=C(/Nc4cnn(C(C)C)c4)CCC(C)=C23)cn1
InChIInChI=1S/C29H35N9/c1-18(2)38-17-23(16-34-38)35-26-11-6-19(3)27-20(14-33-26)7-10-25-28(27)29(37(5)36-25)21-8-9-24(32-15-21)22(12-30)13-31-4/h8-9,12-18,22,30H,6-7,10-11H2,1-5H3,(H,33,35)/b20-14-,27-19?,30-12+,31-13+
InChIKeyIMFILGNBVDOVOG-SEJVFPDESA-N
MW509.66 g/mol
LogP5.60
Rot. Bonds6

About (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine

(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine (PubChem CID 123747247) has the molecular formula C29H35N9 and a molecular weight of 509.66 g/mol. Its IUPAC name is (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine.

Molecular Properties

Compound Name(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine
PubChem CID123747247
Molecular FormulaC29H35N9
Molecular Weight509.66 g/mol
Exact Mass509.30
IUPAC Name(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine
SMILES[H]/N=C/C(/C=N/C)c1ccc(-c2c3c(nn2C)CC/C2=C/N=C(/Nc4cnn(C(C)C)c4)CCC(C)=C23)cn1
InChIInChI=1S/C29H35N9/c1-18(2)38-17-23(16-34-38)35-26-11-6-19(3)27-20(14-33-26)7-10-25-28(27)29(37(5)36-25)21-8-9-24(32-15-21)22(12-30)13-31-4/h8-9,12-18,22,30H,6-7,10-11H2,1-5H3,(H,33,35)/b20-14-,27-19?,30-12+,31-13+
InChIKeyIMFILGNBVDOVOG-SEJVFPDESA-N
XLogP5.60
TPSA109.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine?
The IUPAC name of (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine (CID 123747247) is (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine.
What is the SMILES notation for (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine?
The canonical SMILES for (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine is [H]/N=C/C(/C=N/C)c1ccc(-c2c3c(nn2C)CC/C2=C/N=C(/Nc4cnn(C(C)C)c4)CCC(C)=C23)cn1.
What is the InChIKey of (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine?
The InChIKey is IMFILGNBVDOVOG-SEJVFPDESA-N. The full InChI is InChI=1S/C29H35N9/c1-18(2)38-17-23(16-34-38)35-26-11-6-19(3)27-20(14-33-26)7-10-25-28(27)29(37(5)36-25)21-8-9-24(32-15-21)22(12-30)13-31-4/h8-9,12-18,22,30H,6-7,10-11H2,1-5H3,(H,33,35)/b20-14-,27-19?,30-12+,31-13+.
What are the key properties of (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine?
(9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine has a molecular weight of 509.66 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-3-[6-(1-imino-3-methyliminopropan-2-yl)-3-pyridinyl]-4,15-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)-4,5,11-triazatricyclo[7.6.0.02,6]pentadeca-1(15),2,5,9,11-pentaen-12-amine is sourced from PubChem (CID 123747247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).