ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate

C30H32F2N6O3 — CID 155774932

IUPACethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(F)c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C30H32F2N6O3/c1-6-41-29(39)19-8-7-9-21(31)23(19)25-22(32)14-20-27(37-13-12-33-15-18(37)5)36-30(40)38(28(20)35-25)26-17(4)10-11-34-24(26)16(2)3/h7-11,14,16,18,33H,6,12-13,15H2,1-5H3/t18-/m0/s1
InChIKeyABKUNYCLTNALHY-SFHVURJKSA-N
MW562.62 g/mol
LogP4.53
Rot. Bonds6

About ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate

ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate (PubChem CID 155774932) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate
PubChem CID155774932
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Nameethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(F)c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C30H32F2N6O3/c1-6-41-29(39)19-8-7-9-21(31)23(19)25-22(32)14-20-27(37-13-12-33-15-18(37)5)36-30(40)38(28(20)35-25)26-17(4)10-11-34-24(26)16(2)3/h7-11,14,16,18,33H,6,12-13,15H2,1-5H3/t18-/m0/s1
InChIKeyABKUNYCLTNALHY-SFHVURJKSA-N
XLogP4.53
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate?
The IUPAC name of ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate (CID 155774932) is ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate?
The canonical SMILES for ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate is CCOC(=O)c1cccc(F)c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate?
The InChIKey is ABKUNYCLTNALHY-SFHVURJKSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-6-41-29(39)19-8-7-9-21(31)23(19)25-22(32)14-20-27(37-13-12-33-15-18(37)5)36-30(40)38(28(20)35-25)26-17(4)10-11-34-24(26)16(2)3/h7-11,14,16,18,33H,6,12-13,15H2,1-5H3/t18-/m0/s1.
What are the key properties of ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate?
ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate has a molecular weight of 562.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-[6-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 155774932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).