(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one

C18H28ClN5O — CID 174674584

IUPAC(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCN(CC(C)C)CC1
InChIInChI=1S/C18H28ClN5O/c1-5-14-17(25)22(4)15-10-20-18(19)21-16(15)24(14)13-6-8-23(9-7-13)11-12(2)3/h10,12-14H,5-9,11H2,1-4H3/t14-/m1/s1
InChIKeyKGJRINLEXAELHD-CQSZACIVSA-N
MW365.91 g/mol
LogP2.81
Rot. Bonds4

About (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one

(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one (PubChem CID 174674584) has the molecular formula C18H28ClN5O and a molecular weight of 365.91 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
PubChem CID174674584
Molecular FormulaC18H28ClN5O
Molecular Weight365.91 g/mol
Exact Mass365.20
IUPAC Name(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCN(CC(C)C)CC1
InChIInChI=1S/C18H28ClN5O/c1-5-14-17(25)22(4)15-10-20-18(19)21-16(15)24(14)13-6-8-23(9-7-13)11-12(2)3/h10,12-14H,5-9,11H2,1-4H3/t14-/m1/s1
InChIKeyKGJRINLEXAELHD-CQSZACIVSA-N
XLogP2.81
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one?
The IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one (CID 174674584) is (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCN(CC(C)C)CC1.
What is the InChIKey of (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one?
The InChIKey is KGJRINLEXAELHD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28ClN5O/c1-5-14-17(25)22(4)15-10-20-18(19)21-16(15)24(14)13-6-8-23(9-7-13)11-12(2)3/h10,12-14H,5-9,11H2,1-4H3/t14-/m1/s1.
What are the key properties of (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one?
(7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one has a molecular weight of 365.91 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-7-ethyl-5-methyl-8-[1-(2-methylpropyl)piperidin-4-yl]-7H-pteridin-6-one is sourced from PubChem (CID 174674584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).