4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

C22H26N4O — CID 137299145

IUPAC4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccn1C)CC2
InChIInChI=1S/C22H26N4O/c1-3-21-23-20-11-14-26(15-17-5-4-12-25(17)2)13-10-19(20)22(24-21)16-6-8-18(27)9-7-16/h4-9,12,27H,3,10-11,13-15H2,1-2H3
InChIKeyLWNITUBMOYJXJH-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.35
Rot. Bonds4

About 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol

4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (PubChem CID 137299145) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
PubChem CID137299145
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol
SMILESCCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccn1C)CC2
InChIInChI=1S/C22H26N4O/c1-3-21-23-20-11-14-26(15-17-5-4-12-25(17)2)13-10-19(20)22(24-21)16-6-8-18(27)9-7-16/h4-9,12,27H,3,10-11,13-15H2,1-2H3
InChIKeyLWNITUBMOYJXJH-UHFFFAOYSA-N
XLogP3.35
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-ethyl-6-(naphthalen-1-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299248
2-cyclopropyl-4-(4-methoxyphenyl)-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134788875
4-(4-chlorophenyl)-2-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134792624
4-(4-chlorophenyl)-2-ethyl-6-(3-methylbutyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134795073
4-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)phenol
CID 137299237
4-(4-chlorophenyl)-2-ethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 134791727
4-[2-methyl-6-(thiophen-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299099
1-[(1-methylpyrrol-2-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 126467816
1-[4-(4-chlorophenyl)-2-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-pyridin-2-ylethanone
CID 134792898
1-[(2R)-butan-2-yl]-4-[(1-methylpyrrol-2-yl)methyl]piperazine
CID 773054
4-[2-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]phenol
CID 137299117
4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-6-[(1-methylpyrrol-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 83285555

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The IUPAC name of 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol (CID 137299145) is 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol.
What is the SMILES notation for 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The canonical SMILES for 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is CCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(Cc1cccn1C)CC2.
What is the InChIKey of 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
The InChIKey is LWNITUBMOYJXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-3-21-23-20-11-14-26(15-17-5-4-12-25(17)2)13-10-19(20)22(24-21)16-6-8-18(27)9-7-16/h4-9,12,27H,3,10-11,13-15H2,1-2H3.
What are the key properties of 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol?
4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol has a molecular weight of 362.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-7-[(1-methylpyrrol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]phenol is sourced from PubChem (CID 137299145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).