3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C29H30F2N8O2S — CID 59208063

IUPAC3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C29H30F2N8O2S/c1-16(2)32-10-5-11-33-27-36-23(19-14-18(9-8-17(19)3)26(40)38-28-34-12-13-42-28)20-15-35-29(41)39(25(20)37-27)24-21(30)6-4-7-22(24)31/h4,6-9,12-14,16,32H,5,10-11,15H2,1-3H3,(H,35,41)(H,33,36,37)(H,34,38,40)
InChIKeyVDLAKGPHTDGUNL-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.60
Rot. Bonds10

About 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59208063) has the molecular formula C29H30F2N8O2S and a molecular weight of 592.68 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59208063
Molecular FormulaC29H30F2N8O2S
Molecular Weight592.68 g/mol
Exact Mass592.22
IUPAC Name3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C29H30F2N8O2S/c1-16(2)32-10-5-11-33-27-36-23(19-14-18(9-8-17(19)3)26(40)38-28-34-12-13-42-28)20-15-35-29(41)39(25(20)37-27)24-21(30)6-4-7-22(24)31/h4,6-9,12-14,16,32H,5,10-11,15H2,1-3H3,(H,35,41)(H,33,36,37)(H,34,38,40)
InChIKeyVDLAKGPHTDGUNL-UHFFFAOYSA-N
XLogP5.60
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.60
H-Bond Donors ≤ 54
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 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 59208063) is 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCCNC(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is VDLAKGPHTDGUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O2S/c1-16(2)32-10-5-11-33-27-36-23(19-14-18(9-8-17(19)3)26(40)38-28-34-12-13-42-28)20-15-35-29(41)39(25(20)37-27)24-21(30)6-4-7-22(24)31/h4,6-9,12-14,16,32H,5,10-11,15H2,1-3H3,(H,35,41)(H,33,36,37)(H,34,38,40).
What are the key properties of 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 592.68 g/mol, XLogP of 5.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59208063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).