8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H22ClN7O2 — CID 74221937

IUPAC8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32)
InChIKeyWLNUDRFOSHWBNG-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.56
Rot. Bonds3

About 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 74221937) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID74221937
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1
InChIInChI=1S/C22H22ClN7O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32)
InChIKeyWLNUDRFOSHWBNG-UHFFFAOYSA-N
XLogP2.56
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 74221937) is 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CC3)NC(=O)NC4=O)cc2)cn1.
What is the InChIKey of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is WLNUDRFOSHWBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-29-12-15(10-26-29)13-2-4-14(5-3-13)16-11-25-19(24)17(23)18(16)30-8-6-22(7-9-30)20(31)27-21(32)28-22/h2-5,10-12H,6-9H2,1H3,(H2,24,25)(H2,27,28,31,32).
What are the key properties of 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 451.92 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 74221937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).