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

C23H21N7O2S — CID 130297216

IUPAC1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C23H21N7O2S/c1-2-20(31)30-13-11-15(14-30)25-22-24-12-10-18(27-22)28-23-26-17-8-9-19(29-21(17)33-23)32-16-6-4-3-5-7-16/h2-10,12,15H,1,11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyMCAASVHSHOYFNM-HNNXBMFYSA-N
MW459.54 g/mol
LogP4.22
Rot. Bonds7

About 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130297216) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130297216
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C23H21N7O2S/c1-2-20(31)30-13-11-15(14-30)25-22-24-12-10-18(27-22)28-23-26-17-8-9-19(29-21(17)33-23)32-16-6-4-3-5-7-16/h2-10,12,15H,1,11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyMCAASVHSHOYFNM-HNNXBMFYSA-N
XLogP4.22
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.22
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 130297216) is 1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MCAASVHSHOYFNM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-2-20(31)30-13-11-15(14-30)25-22-24-12-10-18(27-22)28-23-26-17-8-9-19(29-21(17)33-23)32-16-6-4-3-5-7-16/h2-10,12,15H,1,11,13-14H2,(H2,24,25,26,27,28)/t15-/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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 459.54 g/mol, XLogP of 4.22, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130297216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).