(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide

C30H27N9O — CID 59216282

IUPAC(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)C)n1cc(-c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)cn1
InChIInChI=1S/C30H27N9O/c1-19(27(40)37(2)3)38-18-23(16-33-38)20-6-8-21(9-7-20)26-17-32-29-35-34-28(39(29)36-26)30(12-13-30)24-10-11-25-22(15-24)5-4-14-31-25/h4-11,14-19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyVMBJDTMKEYUFDE-LJQANCHMSA-N
MW529.61 g/mol
LogP4.33
Rot. Bonds6

About (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide

(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide (PubChem CID 59216282) has the molecular formula C30H27N9O and a molecular weight of 529.61 g/mol. Its IUPAC name is (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide
PubChem CID59216282
Molecular FormulaC30H27N9O
Molecular Weight529.61 g/mol
Exact Mass529.23
IUPAC Name(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide
SMILESC[C@H](C(=O)N(C)C)n1cc(-c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)cn1
InChIInChI=1S/C30H27N9O/c1-19(27(40)37(2)3)38-18-23(16-33-38)20-6-8-21(9-7-20)26-17-32-29-35-34-28(39(29)36-26)30(12-13-30)24-10-11-25-22(15-24)5-4-14-31-25/h4-11,14-19H,12-13H2,1-3H3/t19-/m1/s1
InChIKeyVMBJDTMKEYUFDE-LJQANCHMSA-N
XLogP4.33
TPSA106.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide?
The IUPAC name of (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide (CID 59216282) is (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide.
What is the SMILES notation for (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide?
The canonical SMILES for (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide is C[C@H](C(=O)N(C)C)n1cc(-c2ccc(-c3cnc4nnc(C5(c6ccc7ncccc7c6)CC5)n4n3)cc2)cn1.
What is the InChIKey of (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide?
The InChIKey is VMBJDTMKEYUFDE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27N9O/c1-19(27(40)37(2)3)38-18-23(16-33-38)20-6-8-21(9-7-20)26-17-32-29-35-34-28(39(29)36-26)30(12-13-30)24-10-11-25-22(15-24)5-4-14-31-25/h4-11,14-19H,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide?
(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide has a molecular weight of 529.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 59216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).