4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

C23H31N5O2 — CID 147337497

IUPAC4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2
InChIInChI=1S/C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyDCVJCSFWZMEWEE-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.97
Rot. Bonds8

About 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (PubChem CID 147337497) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
PubChem CID147337497
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2
InChIInChI=1S/C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26)
InChIKeyDCVJCSFWZMEWEE-UHFFFAOYSA-N
XLogP2.97
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.97
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-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-Amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240528
4-Amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one
CID 157609015
2-Butoxy-6-methylidene-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-4-amine
CID 161079174
1-[3-[[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117084425
4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240947
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129918
4-amino-2-butoxy-7-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129921
4-amino-2-(2-methoxyethoxy)-7-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129935
4-amino-2-ethoxy-7-[[4-[(4-oxopiperidin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129942
4-amino-2-butoxy-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129974
4-amino-2-butoxy-7-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129993

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one (CID 147337497) is 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccccc1CN1CCCC1)CC(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
The InChIKey is DCVJCSFWZMEWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-2-3-12-30-23-25-21(24)20-13-19(29)16-28(22(20)26-23)15-18-9-5-4-8-17(18)14-27-10-6-7-11-27/h4-5,8-9H,2-3,6-7,10-16H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one has a molecular weight of 409.53 g/mol, XLogP of 2.97, 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-8-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropyrido[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 147337497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).