1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C22H23N7OS — CID 142741619

IUPAC1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4ncsc4c3)nc3[nH]cc(C)c23)C1
InChIInChI=1S/C22H23N7OS/c1-3-18(30)29-8-4-5-15(11-29)25-21-19-13(2)10-23-20(19)27-22(28-21)26-14-6-7-16-17(9-14)31-12-24-16/h3,6-7,9-10,12,15H,1,4-5,8,11H2,2H3,(H3,23,25,26,27,28)/t15-/m1/s1
InChIKeyYQGZBDCYTRCIFU-OAHLLOKOSA-N
MW433.54 g/mol
LogP4.21
Rot. Bonds5

About 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 142741619) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID142741619
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4ncsc4c3)nc3[nH]cc(C)c23)C1
InChIInChI=1S/C22H23N7OS/c1-3-18(30)29-8-4-5-15(11-29)25-21-19-13(2)10-23-20(19)27-22(28-21)26-14-6-7-16-17(9-14)31-12-24-16/h3,6-7,9-10,12,15H,1,4-5,8,11H2,2H3,(H3,23,25,26,27,28)/t15-/m1/s1
InChIKeyYQGZBDCYTRCIFU-OAHLLOKOSA-N
XLogP4.21
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

7-({4-[(3r)-3-Aminopyrrolidin-1-Yl]-5-Chloro-6-Ethyl-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl}sulfanyl)pyrido[2,3-B]pyrazin-2(1h)-One
CID 70699420
(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
CID 124201738
Diaminopyridine analog 4
CID 71656368
N-(2-{4-[4-(1H-Indol-5-ylamino)-thieno[3,2-d]pyrimidin-6-yl]-benzylamino}-ethyl)-acetamide
CID 18382946
2-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)-3-pyridinyl]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 71612615
1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71680304
8-[5-(1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409251
8-[5-(1,3-benzothiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 156409252
1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71678126
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-ethylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679629
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-c]pyridin-1-ylethanone
CID 124037277
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-pyridinyl)-1-piperazinecarboxamide
CID 1085969

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 142741619) is 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4ncsc4c3)nc3[nH]cc(C)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YQGZBDCYTRCIFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-3-18(30)29-8-4-5-15(11-29)25-21-19-13(2)10-23-20(19)27-22(28-21)26-14-6-7-16-17(9-14)31-12-24-16/h3,6-7,9-10,12,15H,1,4-5,8,11H2,2H3,(H3,23,25,26,27,28)/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 433.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-(1,3-benzothiazol-6-ylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142741619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).