4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid

C33H46F2N6O5 — CID 170308097

IUPAC4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)(F)c2cccc(CCNc3ncnc4c3CN(C3CCOCC3)C(=O)N4CCCCCCCO)c2)CC1
InChIInChI=1S/C33H46F2N6O5/c34-33(35,25-10-16-39(17-11-25)32(44)45)26-8-6-7-24(21-26)9-14-36-29-28-22-41(27-12-19-46-20-13-27)31(43)40(30(28)38-23-37-29)15-4-2-1-3-5-18-42/h6-8,21,23,25,27,42H,1-5,9-20,22H2,(H,44,45)(H,36,37,38)
InChIKeyVCEJKTSRZZLHNU-UHFFFAOYSA-N
MW644.76 g/mol
LogP5.48
Rot. Bonds14

About 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid

4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 170308097) has the molecular formula C33H46F2N6O5 and a molecular weight of 644.76 g/mol. Its IUPAC name is 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
PubChem CID170308097
Molecular FormulaC33H46F2N6O5
Molecular Weight644.76 g/mol
Exact Mass644.35
IUPAC Name4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)(F)c2cccc(CCNc3ncnc4c3CN(C3CCOCC3)C(=O)N4CCCCCCCO)c2)CC1
InChIInChI=1S/C33H46F2N6O5/c34-33(35,25-10-16-39(17-11-25)32(44)45)26-8-6-7-24(21-26)9-14-36-29-28-22-41(27-12-19-46-20-13-27)31(43)40(30(28)38-23-37-29)15-4-2-1-3-5-18-42/h6-8,21,23,25,27,42H,1-5,9-20,22H2,(H,44,45)(H,36,37,38)
InChIKeyVCEJKTSRZZLHNU-UHFFFAOYSA-N
XLogP5.48
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

7-[5-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]heptyl ethanesulfonate
CID 170308122
4-[[3-[2-[[7-chloro-6-(1-cyanocyclopropyl)pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308132
4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
CID 170309641
4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170308166
4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170309775
6-(azepan-4-yl)-9-methyl-4-(2-morpholin-4-ylethylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134790343
1-[5-amino-6-(2-phenylethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138144
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875
2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
CID 116992787
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 167942155

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid (CID 170308097) is 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(F)(F)c2cccc(CCNc3ncnc4c3CN(C3CCOCC3)C(=O)N4CCCCCCCO)c2)CC1.
What is the InChIKey of 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is VCEJKTSRZZLHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F2N6O5/c34-33(35,25-10-16-39(17-11-25)32(44)45)26-8-6-7-24(21-26)9-14-36-29-28-22-41(27-12-19-46-20-13-27)31(43)40(30(28)38-23-37-29)15-4-2-1-3-5-18-42/h6-8,21,23,25,27,42H,1-5,9-20,22H2,(H,44,45)(H,36,37,38).
What are the key properties of 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid?
4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 644.76 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[3-[2-[[1-(7-hydroxyheptyl)-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-5-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170308097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).