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

C22H29N5O3 — CID 58129921

IUPAC4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C22H29N5O3/c1-2-3-10-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-6-4-16(5-7-17)14-26-8-11-29-12-9-26/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25)
InChIKeyLJVVRYHXAGDDNS-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.16
Rot. Bonds8

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

4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129921) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58129921
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCOCC3)cc1)C(=O)C2
InChIInChI=1S/C22H29N5O3/c1-2-3-10-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-6-4-16(5-7-17)14-26-8-11-29-12-9-26/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25)
InChIKeyLJVVRYHXAGDDNS-UHFFFAOYSA-N
XLogP2.16
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.16
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

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CID 9818270
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CID 46240836
6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
CID 71719791
6-Amino-7,9-dibenzyl-2-butoxypurin-8-one
CID 155551481
N-ethyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide
CID 45224155
4-methyl-7-(2-morpholinoethyl)-2-phenyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193681
4-methyl-2-(4-methylphenyl)-7-(tetrahydro-2-furanylmethyl)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 53193711
4-Methyl-2-phenyl-7-(2-piperidinoethyl)-5,7-dihydro-6H-pyrrolo[2,3-D]pyrimidin-6-one
CID 53193683
4-amino-7-benzyl-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 90668083
6-amino-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
CID 25069541
6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
CID 25069542
6-amino-9-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
CID 25069543

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129921) is 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCOCC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LJVVRYHXAGDDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-2-3-10-30-22-24-20(23)18-13-19(28)27(21(18)25-22)15-17-6-4-16(5-7-17)14-26-8-11-29-12-9-26/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25).
What are the key properties of 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 411.51 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).