4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H27F2N5O3 — CID 58130020

IUPAC4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(F)(F)CC3)cc1)C(=O)C2
InChIInChI=1S/C22H27F2N5O3/c1-31-10-11-32-21-26-19(25)17-12-18(30)29(20(17)27-21)14-16-4-2-15(3-5-16)13-28-8-6-22(23,24)7-9-28/h2-5H,6-14H2,1H3,(H2,25,26,27)
InChIKeySVLMSXGQNZLNHD-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.40
Rot. Bonds8

About 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58130020) has the molecular formula C22H27F2N5O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58130020
Molecular FormulaC22H27F2N5O3
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(F)(F)CC3)cc1)C(=O)C2
InChIInChI=1S/C22H27F2N5O3/c1-31-10-11-32-21-26-19(25)17-12-18(30)29(20(17)27-21)14-16-4-2-15(3-5-16)13-28-8-6-22(23,24)7-9-28/h2-5H,6-14H2,1H3,(H2,25,26,27)
InChIKeySVLMSXGQNZLNHD-UHFFFAOYSA-N
XLogP2.40
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.40
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

2-amino-4-chloro-7-[(2-fluoro-4-methylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767131
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121511
2-amino-4-chloro-7-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 162767101
9-(2,6-difluorobenzyl)-6-amino-2-butoxy-7H-purin-8(9H)-one
CID 44578773
6-Amino-9-(4-(aminomethyl)benzyl)-2-(2-methoxyethoxy)-9h-purin-8-ol
CID 117885719
4-amino-7-benzyl-2-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 90668083
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110085451
6-Amino-9-(4-fluorobenzyl)-8-hydroxy-2-(2-methoxyethoxy)purine
CID 18332803
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
6-amino-9-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-2-(2,2,2-trifluoroethoxy)-7H-purin-8-one
CID 25069856

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58130020) is 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(CN3CCC(F)(F)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SVLMSXGQNZLNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3/c1-31-10-11-32-21-26-19(25)17-12-18(30)29(20(17)27-21)14-16-4-2-15(3-5-16)13-28-8-6-22(23,24)7-9-28/h2-5H,6-14H2,1H3,(H2,25,26,27).
What are the key properties of 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 447.49 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58130020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).