1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C22H27N8O2S+ — CID 78225362

IUPAC1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/p+1/t15-/m0/s1
InChIKeyLZANMDGKZJPQIB-HNNXBMFYSA-O
MW467.58 g/mol
LogP0.84
Rot. Bonds7

About 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 78225362) has the molecular formula C22H27N8O2S+ and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID78225362
Molecular FormulaC22H27N8O2S+
Molecular Weight467.58 g/mol
Exact Mass467.20
IUPAC Name1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/p+1/t15-/m0/s1
InChIKeyLZANMDGKZJPQIB-HNNXBMFYSA-O
XLogP0.84
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 50.84
H-Bond Donors ≤ 53
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-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 78225362) is 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2nc(C[NH+]3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LZANMDGKZJPQIB-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/p+1/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 467.58 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-(morpholin-4-ium-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78225362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).