N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

C27H30N8O2S — CID 53302388

IUPACN-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3OC)nc3ccnn23)c1
InChIInChI=1S/C27H30N8O2S/c1-5-24(36)30-19-7-6-8-20(15-19)38-27-33-26(31-23-9-12-28-35(23)27)32-25-22(37-4)16-21(17(2)29-25)18-10-13-34(3)14-11-18/h5-9,12,15-16,18H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyUKQFUOLIKQWBRA-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.66
Rot. Bonds8

About N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide

N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53302388) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID53302388
Molecular FormulaC27H30N8O2S
Molecular Weight530.66 g/mol
Exact Mass530.22
IUPAC NameN-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3OC)nc3ccnn23)c1
InChIInChI=1S/C27H30N8O2S/c1-5-24(36)30-19-7-6-8-20(15-19)38-27-33-26(31-23-9-12-28-35(23)27)32-25-22(37-4)16-21(17(2)29-25)18-10-13-34(3)14-11-18/h5-9,12,15-16,18H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyUKQFUOLIKQWBRA-UHFFFAOYSA-N
XLogP4.66
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide (CID 53302388) is N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2nc(Nc3nc(C)c(C4CCN(C)CC4)cc3OC)nc3ccnn23)c1.
What is the InChIKey of N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is UKQFUOLIKQWBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-5-24(36)30-19-7-6-8-20(15-19)38-27-33-26(31-23-9-12-28-35(23)27)32-25-22(37-4)16-21(17(2)29-25)18-10-13-34(3)14-11-18/h5-9,12,15-16,18H,1,10-11,13-14H2,2-4H3,(H,30,36)(H,29,31,32).
What are the key properties of N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 530.66 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-methoxy-6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53302388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).