(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C20H29N7O2 — CID 146194994

IUPAC(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(COc3ccnn3C)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H29N7O2/c1-11(2)17-19(28)24-16-12(3)22-20(25-18(16)26(17)4)23-14-8-13(9-14)10-29-15-6-7-21-27(15)5/h6-7,11,13-14,17H,8-10H2,1-5H3,(H,24,28)(H,22,23,25)
InChIKeyOCUWRJYPZCEQGI-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.20
Rot. Bonds6

About (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194994) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194994
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(COc3ccnn3C)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C20H29N7O2/c1-11(2)17-19(28)24-16-12(3)22-20(25-18(16)26(17)4)23-14-8-13(9-14)10-29-15-6-7-21-27(15)5/h6-7,11,13-14,17H,8-10H2,1-5H3,(H,24,28)(H,22,23,25)
InChIKeyOCUWRJYPZCEQGI-UHFFFAOYSA-N
XLogP2.20
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194994) is (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(COc3ccnn3C)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is OCUWRJYPZCEQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-11(2)17-19(28)24-16-12(3)22-20(25-18(16)26(17)4)23-14-8-13(9-14)10-29-15-6-7-21-27(15)5/h6-7,11,13-14,17H,8-10H2,1-5H3,(H,24,28)(H,22,23,25).
What are the key properties of (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 399.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-2-[[3-[(2-methylpyrazol-3-yl)oxymethyl]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).