1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

C24H23N7O2S — CID 130297141

IUPAC1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C24H23N7O2S/c1-2-21(32)31-14-6-7-16(15-31)26-23-25-13-12-19(28-23)29-24-27-18-10-11-20(30-22(18)34-24)33-17-8-4-3-5-9-17/h2-5,8-13,16H,1,6-7,14-15H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyUNOXMAZMLDKOBL-INIZCTEOSA-N
MW473.56 g/mol
LogP4.61
Rot. Bonds7

About 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130297141) has the molecular formula C24H23N7O2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID130297141
Molecular FormulaC24H23N7O2S
Molecular Weight473.56 g/mol
Exact Mass473.16
IUPAC Name1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C24H23N7O2S/c1-2-21(32)31-14-6-7-16(15-31)26-23-25-13-12-19(28-23)29-24-27-18-10-11-20(30-22(18)34-24)33-17-8-4-3-5-9-17/h2-5,8-13,16H,1,6-7,14-15H2,(H2,25,26,27,28,29)/t16-/m0/s1
InChIKeyUNOXMAZMLDKOBL-INIZCTEOSA-N
XLogP4.61
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 130297141) is 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UNOXMAZMLDKOBL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23N7O2S/c1-2-21(32)31-14-6-7-16(15-31)26-23-25-13-12-19(28-23)29-24-27-18-10-11-20(30-22(18)34-24)33-17-8-4-3-5-9-17/h2-5,8-13,16H,1,6-7,14-15H2,(H2,25,26,27,28,29)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 473.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130297141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).