N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide

C20H24N8O2S — CID 56943073

IUPACN-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1
InChIInChI=1S/C20H24N8O2S/c1-2-17(29)21-6-7-23-19-24-14(13-28-8-10-30-11-9-28)12-16(26-19)27-20-25-15-4-3-5-22-18(15)31-20/h2-5,12H,1,6-11,13H2,(H,21,29)(H2,23,24,25,26,27)
InChIKeyFQIOYIHUSLEZGR-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.77
Rot. Bonds9

About N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide

N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide (PubChem CID 56943073) has the molecular formula C20H24N8O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide
PubChem CID56943073
Molecular FormulaC20H24N8O2S
Molecular Weight440.53 g/mol
Exact Mass440.17
IUPAC NameN-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCNc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1
InChIInChI=1S/C20H24N8O2S/c1-2-17(29)21-6-7-23-19-24-14(13-28-8-10-30-11-9-28)12-16(26-19)27-20-25-15-4-3-5-22-18(15)31-20/h2-5,12H,1,6-11,13H2,(H,21,29)(H2,23,24,25,26,27)
InChIKeyFQIOYIHUSLEZGR-UHFFFAOYSA-N
XLogP1.77
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide (CID 56943073) is N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCNc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1.
What is the InChIKey of N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide?
The InChIKey is FQIOYIHUSLEZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2S/c1-2-17(29)21-6-7-23-19-24-14(13-28-8-10-30-11-9-28)12-16(26-19)27-20-25-15-4-3-5-22-18(15)31-20/h2-5,12H,1,6-11,13H2,(H,21,29)(H2,23,24,25,26,27).
What are the key properties of N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide?
N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide has a molecular weight of 440.53 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 56943073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).