methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C29H34F3N7O2 — CID 145370995

IUPACmethyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(N)(N)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C29H34F3N7O2/c1-41-27(40)19-9-10-21-22(17-19)36-26-24(21)25(35-11-6-14-39-12-3-2-4-13-39)37-23(38-26)16-18-7-5-8-20(15-18)28(33,34)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16,33-34H2,1H3,(H2,35,36,37,38)
InChIKeyONVPIVFKUICFFE-UHFFFAOYSA-N
MW569.63 g/mol
LogP4.41
Rot. Bonds9

About methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 145370995) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID145370995
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Namemethyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(N)(N)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C29H34F3N7O2/c1-41-27(40)19-9-10-21-22(17-19)36-26-24(21)25(35-11-6-14-39-12-3-2-4-13-39)37-23(38-26)16-18-7-5-8-20(15-18)28(33,34)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16,33-34H2,1H3,(H2,35,36,37,38)
InChIKeyONVPIVFKUICFFE-UHFFFAOYSA-N
XLogP4.41
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 145370995) is methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(N)(N)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is ONVPIVFKUICFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-41-27(40)19-9-10-21-22(17-19)36-26-24(21)25(35-11-6-14-39-12-3-2-4-13-39)37-23(38-26)16-18-7-5-8-20(15-18)28(33,34)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16,33-34H2,1H3,(H2,35,36,37,38).
What are the key properties of methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(1,1-diamino-2,2,2-trifluoroethyl)phenyl]methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 145370995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).