1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one

C18H23N7O — CID 150395208

IUPAC1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2C(=O)CNCC23CC=CCC3)n1
InChIInChI=1S/C18H23N7O/c1-12-8-14(21-15-9-13(2)23-24-15)22-17(20-12)25-16(26)10-19-11-18(25)6-4-3-5-7-18/h3-4,8-9,19H,5-7,10-11H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHCOOKFNPROQCLS-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.98
Rot. Bonds3

About 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one

1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one (PubChem CID 150395208) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one.

Molecular Properties

Compound Name1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one
PubChem CID150395208
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one
SMILESCc1cc(Nc2cc(C)[nH]n2)nc(N2C(=O)CNCC23CC=CCC3)n1
InChIInChI=1S/C18H23N7O/c1-12-8-14(21-15-9-13(2)23-24-15)22-17(20-12)25-16(26)10-19-11-18(25)6-4-3-5-7-18/h3-4,8-9,19H,5-7,10-11H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHCOOKFNPROQCLS-UHFFFAOYSA-N
XLogP1.98
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one?
The IUPAC name of 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one (CID 150395208) is 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one.
What is the SMILES notation for 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one?
The canonical SMILES for 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one is Cc1cc(Nc2cc(C)[nH]n2)nc(N2C(=O)CNCC23CC=CCC3)n1.
What is the InChIKey of 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one?
The InChIKey is HCOOKFNPROQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-12-8-14(21-15-9-13(2)23-24-15)22-17(20-12)25-16(26)10-19-11-18(25)6-4-3-5-7-18/h3-4,8-9,19H,5-7,10-11H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one?
1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one has a molecular weight of 353.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1,4-diazaspiro[5.5]undec-9-en-2-one is sourced from PubChem (CID 150395208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).