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

C25H33N7OS — CID 56942442

IUPAC1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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(CN[C@H](C)C(C)(C)C)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18+/m1/s1
InChIKeyXHVGFIQVBRHURI-AEFFLSMTSA-N
MW479.65 g/mol
LogP4.55
Rot. Bonds8

About 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 56942442) has the molecular formula C25H33N7OS and a molecular weight of 479.65 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID56942442
Molecular FormulaC25H33N7OS
Molecular Weight479.65 g/mol
Exact Mass479.25
IUPAC Name1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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(CN[C@H](C)C(C)(C)C)cc(Nc3nc4cccnc4s3)n2)C1
InChIInChI=1S/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18+/m1/s1
InChIKeyXHVGFIQVBRHURI-AEFFLSMTSA-N
XLogP4.55
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 56942442) is 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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(CN[C@H](C)C(C)(C)C)cc(Nc3nc4cccnc4s3)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XHVGFIQVBRHURI-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H33N7OS/c1-6-22(33)32-11-9-18(15-32)28-20-12-17(14-27-16(2)25(3,4)5)13-21(30-20)31-24-29-19-8-7-10-26-23(19)34-24/h6-8,10,12-13,16,18,27H,1,9,11,14-15H2,2-5H3,(H2,28,29,30,31)/t16-,18+/m1/s1.
What are the key properties of 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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 479.65 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-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 56942442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).