3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

C62H65F4N11O6 — CID 159630457

IUPAC3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)NCc3ccc(C)o3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C34H36F2N6O3.C28H29F2N5O3/c1-5-41(6-2)18-8-17-37-34-39-30(25-15-16-29(43)42(32(25)40-34)31-27(35)9-7-10-28(31)36)26-19-23(13-11-21(26)3)33(44)38-20-24-14-12-22(4)45-24;1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h7,9-16,19H,5-6,8,17-18,20H2,1-4H3,(H,38,44)(H,37,39,40);6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33)
InChIKeyMPBADZYYIAERNR-UHFFFAOYSA-N
MW1136.26 g/mol
LogP10.89
Rot. Bonds22

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 159630457) has the molecular formula C62H65F4N11O6 and a molecular weight of 1136.26 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID159630457
Molecular FormulaC62H65F4N11O6
Molecular Weight1136.26 g/mol
Exact Mass1135.51
IUPAC Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCCN(CC)CCCNc1nc(-c2cc(C(=O)NCc3ccc(C)o3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1
InChIInChI=1S/C34H36F2N6O3.C28H29F2N5O3/c1-5-41(6-2)18-8-17-37-34-39-30(25-15-16-29(43)42(32(25)40-34)31-27(35)9-7-10-28(31)36)26-19-23(13-11-21(26)3)33(44)38-20-24-14-12-22(4)45-24;1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h7,9-16,19H,5-6,8,17-18,20H2,1-4H3,(H,38,44)(H,37,39,40);6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33)
InChIKeyMPBADZYYIAERNR-UHFFFAOYSA-N
XLogP10.89
TPSA205.64 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.26
LogP ≤ 510.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 159630457) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is CCN(CC)CCCNc1nc(-c2cc(C(=O)NCc3ccc(C)o3)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2ccc(=O)n(-c3c(F)cccc3F)c2n1.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is MPBADZYYIAERNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3.C28H29F2N5O3/c1-5-41(6-2)18-8-17-37-34-39-30(25-15-16-29(43)42(32(25)40-34)31-27(35)9-7-10-28(31)36)26-19-23(13-11-21(26)3)33(44)38-20-24-14-12-22(4)45-24;1-4-34(5-2)15-7-14-31-28-32-24(20-16-18(27(37)38)11-10-17(20)3)19-12-13-23(36)35(26(19)33-28)25-21(29)8-6-9-22(25)30/h7,9-16,19H,5-6,8,17-18,20H2,1-4H3,(H,38,44)(H,37,39,40);6,8-13,16H,4-5,7,14-15H2,1-3H3,(H,37,38)(H,31,32,33).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide?
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 1136.26 g/mol, XLogP of 10.89, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 159630457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).