ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid

C24H36N4O2 — CID 142277668

IUPACethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid
SMILESCC.O=C(O)CC(CCCCCCC1=NC2=C(CC=C1)CCCN2)c1cncnc1
InChIInChI=1S/C22H30N4O2.C2H6/c27-21(28)13-18(19-14-23-16-24-15-19)7-3-1-2-4-10-20-11-5-8-17-9-6-12-25-22(17)26-20;1-2/h5,11,14-16,18,25H,1-4,6-10,12-13H2,(H,27,28);1-2H3
InChIKeyCWXVAULKEGQZKD-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.40
Rot. Bonds10

About ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid

ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid (PubChem CID 142277668) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid.

Molecular Properties

Compound Nameethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid
PubChem CID142277668
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Nameethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid
SMILESCC.O=C(O)CC(CCCCCCC1=NC2=C(CC=C1)CCCN2)c1cncnc1
InChIInChI=1S/C22H30N4O2.C2H6/c27-21(28)13-18(19-14-23-16-24-15-19)7-3-1-2-4-10-20-11-5-8-17-9-6-12-25-22(17)26-20;1-2/h5,11,14-16,18,25H,1-4,6-10,12-13H2,(H,27,28);1-2H3
InChIKeyCWXVAULKEGQZKD-UHFFFAOYSA-N
XLogP5.40
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoro-3-pyrimidin-5-yl-9-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-1-yl)nonanoic acid
CID 91169567
(Z,3S)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142564
(Z)-10-methylidene-12-(6-methyl-1,2,3,4-tetrahydropyridin-5-yl)-5-oxo-3-[2-(trifluoromethyl)pyrimidin-5-yl]dodec-11-enoic acid
CID 145142572
2-Amino-5-[(5-pentylpyrimidin-2-yl)amino]pentanoic acid
CID 312673
3-(2-Methyl-pyrimidin-5-yl)-10-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-decanoic acid
CID 9947046
(3S)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 9968744
(3R)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969732
(3S)-3-(2-methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 9969733
9-(2,6-Diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10109055
(3R)-9-(2,6-diaminopyrimidin-4-yl)-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10109056
3-(2-Methylpyrimidin-5-yl)-10-oxo-10-(1,4,5,6-tetrahydropyrimidin-2-ylamino)decanoic acid
CID 10110005
(3S)-9-[6-amino-2-(ethylamino)pyrimidin-4-yl]-3-(2-methylpyrimidin-5-yl)nonanoic acid
CID 10134766

Frequently Asked Questions

What is the IUPAC name of ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid?
The IUPAC name of ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid (CID 142277668) is ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid.
What is the SMILES notation for ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid?
The canonical SMILES for ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid is CC.O=C(O)CC(CCCCCCC1=NC2=C(CC=C1)CCCN2)c1cncnc1.
What is the InChIKey of ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid?
The InChIKey is CWXVAULKEGQZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.C2H6/c27-21(28)13-18(19-14-23-16-24-15-19)7-3-1-2-4-10-20-11-5-8-17-9-6-12-25-22(17)26-20;1-2/h5,11,14-16,18,25H,1-4,6-10,12-13H2,(H,27,28);1-2H3.
What are the key properties of ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid?
ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid has a molecular weight of 412.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-pyrimidin-5-yl-9-(2,3,4,5-tetrahydro-1H-pyrido[2,3-b]azepin-8-yl)nonanoic acid is sourced from PubChem (CID 142277668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).