3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C20H25N5O — CID 155565166

IUPAC3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C20H25N5O/c1-3-25-19(26)18-17(9-10-21-18)23-20(25)22-16-11-15(12-24(2)13-16)14-7-5-4-6-8-14/h4-10,15-16,21H,3,11-13H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyLUPOEXSMBVBUPV-JKSUJKDBSA-N
MW351.45 g/mol
LogP2.64
Rot. Bonds4

About 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155565166) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155565166
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C20H25N5O/c1-3-25-19(26)18-17(9-10-21-18)23-20(25)22-16-11-15(12-24(2)13-16)14-7-5-4-6-8-14/h4-10,15-16,21H,3,11-13H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyLUPOEXSMBVBUPV-JKSUJKDBSA-N
XLogP2.64
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155565166) is 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(C)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is LUPOEXSMBVBUPV-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25N5O/c1-3-25-19(26)18-17(9-10-21-18)23-20(25)22-16-11-15(12-24(2)13-16)14-7-5-4-6-8-14/h4-10,15-16,21H,3,11-13H2,1-2H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 351.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[(3R,5R)-1-methyl-5-phenylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155565166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).