N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

C34H37F5N6O4 — CID 67511660

IUPACN-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)NC3CCC3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36F2N6O2.C2HF3O2/c1-4-39(5-2)18-8-17-35-32-37-28(24-19-21(14-13-20(24)3)31(42)36-22-9-6-10-22)23-15-16-27(41)40(30(23)38-32)29-25(33)11-7-12-26(29)34;3-2(4,5)1(6)7/h7,11-16,19,22H,4-6,8-10,17-18H2,1-3H3,(H,36,42)(H,35,37,38);(H,6,7)
InChIKeyDIEAQFLLJIXENI-UHFFFAOYSA-N
MW688.70 g/mol
LogP6.09
Rot. Bonds11

About N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid

N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 67511660) has the molecular formula C34H37F5N6O4 and a molecular weight of 688.70 g/mol. Its IUPAC name is N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID67511660
Molecular FormulaC34H37F5N6O4
Molecular Weight688.70 g/mol
Exact Mass688.28
IUPAC NameN-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)NC3CCC3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H36F2N6O2.C2HF3O2/c1-4-39(5-2)18-8-17-35-32-37-28(24-19-21(14-13-20(24)3)31(42)36-22-9-6-10-22)23-15-16-27(41)40(30(23)38-32)29-25(33)11-7-12-26(29)34;3-2(4,5)1(6)7/h7,11-16,19,22H,4-6,8-10,17-18H2,1-3H3,(H,36,42)(H,35,37,38);(H,6,7)
InChIKeyDIEAQFLLJIXENI-UHFFFAOYSA-N
XLogP6.09
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid (CID 67511660) is N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is CCN(CC)CCCNc1nc(-c2cc(C(=O)NC3CCC3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIEAQFLLJIXENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O2.C2HF3O2/c1-4-39(5-2)18-8-17-35-32-37-28(24-19-21(14-13-20(24)3)31(42)36-22-9-6-10-22)23-15-16-27(41)40(30(23)38-32)29-25(33)11-7-12-26(29)34;3-2(4,5)1(6)7/h7,11-16,19,22H,4-6,8-10,17-18H2,1-3H3,(H,36,42)(H,35,37,38);(H,6,7).
What are the key properties of N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid?
N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.70 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67511660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).