[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate

C34H39F3N6O5 — CID 134326580

IUPAC[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESC=CC(=O)N1CCN(c2nc(OCCCCN3CCOCC3)nc3c2CCN(c2cc(OC(=O)C(F)(F)F)cc4ccccc24)C3)CC1
InChIInChI=1S/C34H39F3N6O5/c1-2-30(44)41-12-14-42(15-13-41)31-27-9-11-43(23-28(27)38-33(39-31)47-18-6-5-10-40-16-19-46-20-17-40)29-22-25(48-32(45)34(35,36)37)21-24-7-3-4-8-26(24)29/h2-4,7-8,21-22H,1,5-6,9-20,23H2
InChIKeyLERCWFBAXGTIFW-UHFFFAOYSA-N
MW668.72 g/mol
LogP3.99
Rot. Bonds10

About [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate

[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134326580) has the molecular formula C34H39F3N6O5 and a molecular weight of 668.72 g/mol. Its IUPAC name is [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate
PubChem CID134326580
Molecular FormulaC34H39F3N6O5
Molecular Weight668.72 g/mol
Exact Mass668.29
IUPAC Name[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate
SMILESC=CC(=O)N1CCN(c2nc(OCCCCN3CCOCC3)nc3c2CCN(c2cc(OC(=O)C(F)(F)F)cc4ccccc24)C3)CC1
InChIInChI=1S/C34H39F3N6O5/c1-2-30(44)41-12-14-42(15-13-41)31-27-9-11-43(23-28(27)38-33(39-31)47-18-6-5-10-40-16-19-46-20-17-40)29-22-25(48-32(45)34(35,36)37)21-24-7-3-4-8-26(24)29/h2-4,7-8,21-22H,1,5-6,9-20,23H2
InChIKeyLERCWFBAXGTIFW-UHFFFAOYSA-N
XLogP3.99
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.72
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate (CID 134326580) is [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate is C=CC(=O)N1CCN(c2nc(OCCCCN3CCOCC3)nc3c2CCN(c2cc(OC(=O)C(F)(F)F)cc4ccccc24)C3)CC1.
What is the InChIKey of [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LERCWFBAXGTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O5/c1-2-30(44)41-12-14-42(15-13-41)31-27-9-11-43(23-28(27)38-33(39-31)47-18-6-5-10-40-16-19-46-20-17-40)29-22-25(48-32(45)34(35,36)37)21-24-7-3-4-8-26(24)29/h2-4,7-8,21-22H,1,5-6,9-20,23H2.
What are the key properties of [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate?
[4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 668.72 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-morpholin-4-ylbutoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134326580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).