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

C20H25N5O2 — CID 155543203

IUPAC2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCO)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C20H25N5O2/c1-24-19(27)18-17(7-8-21-18)23-20(24)22-16-11-15(12-25(13-16)9-10-26)14-5-3-2-4-6-14/h2-8,15-16,21,26H,9-13H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyMVNRAHCCLWOKDP-JKSUJKDBSA-N
MW367.45 g/mol
LogP1.52
Rot. Bonds5

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

2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155543203) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155543203
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCO)C2)nc2cc[nH]c2c1=O
InChIInChI=1S/C20H25N5O2/c1-24-19(27)18-17(7-8-21-18)23-20(24)22-16-11-15(12-25(13-16)9-10-26)14-5-3-2-4-6-14/h2-8,15-16,21,26H,9-13H2,1H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyMVNRAHCCLWOKDP-JKSUJKDBSA-N
XLogP1.52
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155543203) is 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is Cn1c(N[C@@H]2C[C@H](c3ccccc3)CN(CCO)C2)nc2cc[nH]c2c1=O.
What is the InChIKey of 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is MVNRAHCCLWOKDP-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24-19(27)18-17(7-8-21-18)23-20(24)22-16-11-15(12-25(13-16)9-10-26)14-5-3-2-4-6-14/h2-8,15-16,21,26H,9-13H2,1H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 367.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-1-(2-hydroxyethyl)-5-phenylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155543203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).