4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H33N5O3 — CID 58130057

IUPAC4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C24H33N5O3/c1-28(19-6-4-3-5-7-19)15-17-8-10-18(11-9-17)16-29-21(30)14-20-22(25)26-24(27-23(20)29)32-13-12-31-2/h8-11,19H,3-7,12-16H2,1-2H3,(H2,25,26,27)
InChIKeyKZCLNWDPNREGFF-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.94
Rot. Bonds9

About 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58130057) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58130057
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C3CCCCC3)cc1)C(=O)C2
InChIInChI=1S/C24H33N5O3/c1-28(19-6-4-3-5-7-19)15-17-8-10-18(11-9-17)16-29-21(30)14-20-22(25)26-24(27-23(20)29)32-13-12-31-2/h8-11,19H,3-7,12-16H2,1-2H3,(H2,25,26,27)
InChIKeyKZCLNWDPNREGFF-UHFFFAOYSA-N
XLogP2.94
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
4-amino-2-(2-methoxyethoxy)-7-[[4-[[2-methoxyethyl(propyl)amino]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129987
4-amino-2-(2-methoxyethoxy)-7-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130067
4-amino-2-butoxy-7-[[4-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234497
4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one;4-amino-2-butoxy-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;4-amino-2-(2-methoxyethoxy)-8-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione
CID 163936118
4-amino-2-butyl-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129991
4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306250
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497485
4-amino-2-butoxy-7-[6-(oxan-2-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290962
4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306156
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58130057) is 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN(C)C3CCCCC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is KZCLNWDPNREGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-28(19-6-4-3-5-7-19)15-17-8-10-18(11-9-17)16-29-21(30)14-20-22(25)26-24(27-23(20)29)32-13-12-31-2/h8-11,19H,3-7,12-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 439.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).