7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

C20H27ClN4O — CID 18511323

IUPAC7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCCc1c(-c2ccccc2)[nH]c2c(N3CCCCC3)nc(C)nc12.Cl.O
InChIInChI=1S/C20H24N4.ClH.H2O/c1-3-16-17(15-10-6-4-7-11-15)23-19-18(16)21-14(2)22-20(19)24-12-8-5-9-13-24;;/h4,6-7,10-11,23H,3,5,8-9,12-13H2,1-2H3;1H;1H2
InChIKeyCNNJKFNVRIZLGP-UHFFFAOYSA-N
MW374.92 g/mol
LogP4.08
Rot. Bonds3

About 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511323) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511323
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCCc1c(-c2ccccc2)[nH]c2c(N3CCCCC3)nc(C)nc12.Cl.O
InChIInChI=1S/C20H24N4.ClH.H2O/c1-3-16-17(15-10-6-4-7-11-15)23-19-18(16)21-14(2)22-20(19)24-12-8-5-9-13-24;;/h4,6-7,10-11,23H,3,5,8-9,12-13H2,1-2H3;1H;1H2
InChIKeyCNNJKFNVRIZLGP-UHFFFAOYSA-N
XLogP4.08
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511323) is 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is CCc1c(-c2ccccc2)[nH]c2c(N3CCCCC3)nc(C)nc12.Cl.O.
What is the InChIKey of 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is CNNJKFNVRIZLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.ClH.H2O/c1-3-16-17(15-10-6-4-7-11-15)23-19-18(16)21-14(2)22-20(19)24-12-8-5-9-13-24;;/h4,6-7,10-11,23H,3,5,8-9,12-13H2,1-2H3;1H;1H2.
What are the key properties of 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-methyl-6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).