CID 90084789

C28H41BN7O2 — CID 90084789

IUPAC—
SMILESC[B]c1cc(OC)cc(-c2cc3cnc(NCCCCN(CC)CC)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H41BN7O2/c1-8-36(9-2)13-11-10-12-30-26-31-18-20-16-23(19-14-21(29-6)17-22(15-19)38-7)25(32-24(20)33-26)34-27(37)35-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,30,31,32,33,34,35,37)
InChIKeyJVYCRDCNFMUDAK-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.53
Rot. Bonds12

About CID 90084789

CID 90084789 (PubChem CID 90084789) has the molecular formula C28H41BN7O2 and a molecular weight of 518.50 g/mol.

Molecular Properties

Compound NameCID 90084789
PubChem CID90084789
Molecular FormulaC28H41BN7O2
Molecular Weight518.50 g/mol
Exact Mass518.34
IUPAC Name—
SMILESC[B]c1cc(OC)cc(-c2cc3cnc(NCCCCN(CC)CC)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H41BN7O2/c1-8-36(9-2)13-11-10-12-30-26-31-18-20-16-23(19-14-21(29-6)17-22(15-19)38-7)25(32-24(20)33-26)34-27(37)35-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,30,31,32,33,34,35,37)
InChIKeyJVYCRDCNFMUDAK-UHFFFAOYSA-N
XLogP4.53
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-N-[1-(tert-butylamino)ethenyl]-2-N-[4-(diethylamino)butyl]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 130413648
1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 164788075
tert-butyl 2-[4-[3-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]propyl]piperazin-1-yl]acetate
CID 155194291
1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 58640944
N-acetyl-N-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]acetamide
CID 10719471
N-[4-[[7-(tert-butylcarbamoylamino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-2-yl]amino]butyl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynonanamide
CID 155194257
3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate
CID 11786468
3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate
CID 11432915
1-tert-butyl-3-[2-(tert-butylcarbamoylamino)-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10625317
1-[2-[[1-(1,3-benzodioxol-5-yl)triazol-4-yl]methylamino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-butylurea
CID 102484589
6-(3,5-dimethoxyphenyl)-2-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidine-2,7-diamine
CID 11166502
N-[6-ethyl-2-(5-phosphanylpentylamino)pyrido[2,3-d]pyrimidin-7-yl]acetamide
CID 59072149

Frequently Asked Questions

What is the IUPAC name of CID 90084789?
The IUPAC name of CID 90084789 (CID 90084789) is not available.
What is the SMILES notation for CID 90084789?
The canonical SMILES for CID 90084789 is C[B]c1cc(OC)cc(-c2cc3cnc(NCCCCN(CC)CC)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of CID 90084789?
The InChIKey is JVYCRDCNFMUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41BN7O2/c1-8-36(9-2)13-11-10-12-30-26-31-18-20-16-23(19-14-21(29-6)17-22(15-19)38-7)25(32-24(20)33-26)34-27(37)35-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,30,31,32,33,34,35,37).
What are the key properties of CID 90084789?
CID 90084789 has a molecular weight of 518.50 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90084789 is sourced from PubChem (CID 90084789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).