8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

C29H42N6O — CID 170115230

IUPAC8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESC/C=C(/C)c1cccc(N2CCCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCNCC3)C2)c1C
InChIInChI=1S/C29H42N6O/c1-5-21(2)24-10-6-12-27(22(24)3)35-16-8-11-25-26(19-35)31-29(36-20-23-9-7-15-33(23)4)32-28(25)34-17-13-30-14-18-34/h5-6,10,12,23,30H,7-9,11,13-20H2,1-4H3/b21-5-/t23-/m0/s1
InChIKeyVYXNFSYUULRLKM-YQDACMJOSA-N
MW490.70 g/mol
LogP4.04
Rot. Bonds6

About 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (PubChem CID 170115230) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.

Molecular Properties

Compound Name8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
PubChem CID170115230
Molecular FormulaC29H42N6O
Molecular Weight490.70 g/mol
Exact Mass490.34
IUPAC Name8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESC/C=C(/C)c1cccc(N2CCCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCNCC3)C2)c1C
InChIInChI=1S/C29H42N6O/c1-5-21(2)24-10-6-12-27(22(24)3)35-16-8-11-25-26(19-35)31-29(36-20-23-9-7-15-33(23)4)32-28(25)34-17-13-30-14-18-34/h5-6,10,12,23,30H,7-9,11,13-20H2,1-4H3/b21-5-/t23-/m0/s1
InChIKeyVYXNFSYUULRLKM-YQDACMJOSA-N
XLogP4.04
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine with MolForge

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Related Compounds

8-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 166673469
7-(4-cyclopropyl-3-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 134340334
2-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175844757
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[2-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166673433
5,6-dimethyl-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1,3-dihydrobenzimidazol-2-one
CID 138611222
4-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;molecular hydrogen
CID 170572475
2-fluoro-1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637778
butane;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;propanenitrile
CID 164925282
4-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 156747945
(E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 158563066
7-(8-chloronaphthalen-1-yl)-4-(4-ethylpiperazin-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 178000319
2-[(2S)-1-(2-chloropropanoyl)-4-[7-(2,3-dimethylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 146609789

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The IUPAC name of 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (CID 170115230) is 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.
What is the SMILES notation for 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The canonical SMILES for 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is C/C=C(/C)c1cccc(N2CCCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCNCC3)C2)c1C.
What is the InChIKey of 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The InChIKey is VYXNFSYUULRLKM-YQDACMJOSA-N. The full InChI is InChI=1S/C29H42N6O/c1-5-21(2)24-10-6-12-27(22(24)3)35-16-8-11-25-26(19-35)31-29(36-20-23-9-7-15-33(23)4)32-28(25)34-17-13-30-14-18-34/h5-6,10,12,23,30H,7-9,11,13-20H2,1-4H3/b21-5-/t23-/m0/s1.
What are the key properties of 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine has a molecular weight of 490.70 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(Z)-but-2-en-2-yl]-2-methylphenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is sourced from PubChem (CID 170115230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).