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

C23H27N7O2S — CID 56941722

IUPAC1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C23H27N7O2S/c1-2-21(31)30-7-5-17(15-30)25-19-12-16(14-29-8-10-32-11-9-29)13-20(27-19)28-23-26-18-4-3-6-24-22(18)33-23/h2-4,6,12-13,17H,1,5,7-11,14-15H2,(H2,25,26,27,28)/t17-/m0/s1
InChIKeyJOTFMPGCUAJAIZ-KRWDZBQOSA-N
MW465.58 g/mol
LogP2.86
Rot. Bonds7

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

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 56941722) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID56941722
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C23H27N7O2S/c1-2-21(31)30-7-5-17(15-30)25-19-12-16(14-29-8-10-32-11-9-29)13-20(27-19)28-23-26-18-4-3-6-24-22(18)33-23/h2-4,6,12-13,17H,1,5,7-11,14-15H2,(H2,25,26,27,28)/t17-/m0/s1
InChIKeyJOTFMPGCUAJAIZ-KRWDZBQOSA-N
XLogP2.86
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.86
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-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 56941722) is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JOTFMPGCUAJAIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-2-21(31)30-7-5-17(15-30)25-19-12-16(14-29-8-10-32-11-9-29)13-20(27-19)28-23-26-18-4-3-6-24-22(18)33-23/h2-4,6,12-13,17H,1,5,7-11,14-15H2,(H2,25,26,27,28)/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 465.58 g/mol, XLogP of 2.86, 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-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56941722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).