4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide

C30H33Br2N7O2 — CID 165369249

IUPAC4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
SMILESBr.Br.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)C1CCNCC1)CC2
InChIInChI=1S/C30H31N7O2.2BrH/c1-19-15-22(18-32)16-20(2)27(19)39-28-25-9-13-37(29(38)23-7-11-33-12-8-23)14-10-26(25)35-30(36-28)34-24-5-3-21(17-31)4-6-24;;/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,34,35,36);2*1H
InChIKeyCKYINPQWTFWHBV-UHFFFAOYSA-N
MW683.45 g/mol
LogP5.46
Rot. Bonds5

About 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide

4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide (PubChem CID 165369249) has the molecular formula C30H33Br2N7O2 and a molecular weight of 683.45 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
PubChem CID165369249
Molecular FormulaC30H33Br2N7O2
Molecular Weight683.45 g/mol
Exact Mass681.11
IUPAC Name4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
SMILESBr.Br.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)C1CCNCC1)CC2
InChIInChI=1S/C30H31N7O2.2BrH/c1-19-15-22(18-32)16-20(2)27(19)39-28-25-9-13-37(29(38)23-7-11-33-12-8-23)14-10-26(25)35-30(36-28)34-24-5-3-21(17-31)4-6-24;;/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,34,35,36);2*1H
InChIKeyCKYINPQWTFWHBV-UHFFFAOYSA-N
XLogP5.46
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide with MolForge

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Related Compounds

4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
CID 175331765
4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175331762
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699383
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid
CID 175827188
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 175827194
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175827189
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 164619652
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 162620893

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide?
The IUPAC name of 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide (CID 165369249) is 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide is Br.Br.Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)C1CCNCC1)CC2.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide?
The InChIKey is CKYINPQWTFWHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2.2BrH/c1-19-15-22(18-32)16-20(2)27(19)39-28-25-9-13-37(29(38)23-7-11-33-12-8-23)14-10-26(25)35-30(36-28)34-24-5-3-21(17-31)4-6-24;;/h3-6,15-16,23,33H,7-14H2,1-2H3,(H,34,35,36);2*1H.
What are the key properties of 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide?
4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide has a molecular weight of 683.45 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide is sourced from PubChem (CID 165369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).