6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide

C25H31ClN6O3 — CID 135198500

IUPAC6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide
SMILESCN(C)CCC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)C4=COC(N)=CC4)c3)cn2)CC1
InChIInChI=1S/C25H31ClN6O3/c1-30(2)10-9-24(33)31-11-7-20(8-12-31)32-15-19(14-28-32)17-3-5-21(26)22(13-17)29-25(34)18-4-6-23(27)35-16-18/h3,5-6,13-16,20H,4,7-12,27H2,1-2H3,(H,29,34)
InChIKeyXILISYRVMWDIAB-UHFFFAOYSA-N
MW499.02 g/mol
LogP3.36
Rot. Bonds7

About 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide

6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide (PubChem CID 135198500) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide
PubChem CID135198500
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide
SMILESCN(C)CCC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)C4=COC(N)=CC4)c3)cn2)CC1
InChIInChI=1S/C25H31ClN6O3/c1-30(2)10-9-24(33)31-11-7-20(8-12-31)32-15-19(14-28-32)17-3-5-21(26)22(13-17)29-25(34)18-4-6-23(27)35-16-18/h3,5-6,13-16,20H,4,7-12,27H2,1-2H3,(H,29,34)
InChIKeyXILISYRVMWDIAB-UHFFFAOYSA-N
XLogP3.36
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide?
The IUPAC name of 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide (CID 135198500) is 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide.
What is the SMILES notation for 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide?
The canonical SMILES for 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide is CN(C)CCC(=O)N1CCC(n2cc(-c3ccc(Cl)c(NC(=O)C4=COC(N)=CC4)c3)cn2)CC1.
What is the InChIKey of 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide?
The InChIKey is XILISYRVMWDIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-30(2)10-9-24(33)31-11-7-20(8-12-31)32-15-19(14-28-32)17-3-5-21(26)22(13-17)29-25(34)18-4-6-23(27)35-16-18/h3,5-6,13-16,20H,4,7-12,27H2,1-2H3,(H,29,34).
What are the key properties of 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide?
6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide has a molecular weight of 499.02 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[2-chloro-5-[1-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]pyrazol-4-yl]phenyl]-4H-pyran-3-carboxamide is sourced from PubChem (CID 135198500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).