2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide

C40H44N6O2 — CID 135170437

IUPAC2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2cc(-c3ccnc(-c4ccccn4)c3)ccc12
InChIInChI=1S/C40H44N6O2/c1-27(2)39(47)45-20-9-17-41-25-35-31-11-5-6-12-32(31)36(26-42-18-10-21-46-40(48)28(3)4)34-23-29(14-15-33(34)35)30-16-22-44-38(24-30)37-13-7-8-19-43-37/h5-8,11-16,19,22-24,41-42H,1,3,9-10,17-18,20-21,25-26H2,2,4H3,(H,45,47)(H,46,48)
InChIKeyUHPYKMQNLKVYBD-UHFFFAOYSA-N
MW640.83 g/mol
LogP6.46
Rot. Bonds16

About 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide

2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide (PubChem CID 135170437) has the molecular formula C40H44N6O2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide
PubChem CID135170437
Molecular FormulaC40H44N6O2
Molecular Weight640.83 g/mol
Exact Mass640.35
IUPAC Name2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2cc(-c3ccnc(-c4ccccn4)c3)ccc12
InChIInChI=1S/C40H44N6O2/c1-27(2)39(47)45-20-9-17-41-25-35-31-11-5-6-12-32(31)36(26-42-18-10-21-46-40(48)28(3)4)34-23-29(14-15-33(34)35)30-16-22-44-38(24-30)37-13-7-8-19-43-37/h5-8,11-16,19,22-24,41-42H,1,3,9-10,17-18,20-21,25-26H2,2,4H3,(H,45,47)(H,46,48)
InChIKeyUHPYKMQNLKVYBD-UHFFFAOYSA-N
XLogP6.46
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide (CID 135170437) is 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide is C=C(C)C(=O)NCCCNCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2cc(-c3ccnc(-c4ccccn4)c3)ccc12.
What is the InChIKey of 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide?
The InChIKey is UHPYKMQNLKVYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O2/c1-27(2)39(47)45-20-9-17-41-25-35-31-11-5-6-12-32(31)36(26-42-18-10-21-46-40(48)28(3)4)34-23-29(14-15-33(34)35)30-16-22-44-38(24-30)37-13-7-8-19-43-37/h5-8,11-16,19,22-24,41-42H,1,3,9-10,17-18,20-21,25-26H2,2,4H3,(H,45,47)(H,46,48).
What are the key properties of 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide?
2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide has a molecular weight of 640.83 g/mol, XLogP of 6.46, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[10-[[3-(2-methylprop-2-enoylamino)propylamino]methyl]-3-(2-pyridin-2-yl-4-pyridinyl)anthracen-9-yl]methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 135170437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).