N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one

C41H50N10OS2 — CID 159698455

IUPACN-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESC#CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(C)s3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nc(C)cs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C21H25N5S.C20H25N5OS/c1-4-5-8-26-12-14(2)9-16(13-26)25-19-17-6-7-22-20(17)23-11-18(19)21-24-10-15(3)27-21;1-4-17(26)25-9-12(2)7-14(10-25)24-18-15-5-6-21-19(15)22-8-16(18)20-23-13(3)11-27-20/h1,6-7,10-11,14,16H,5,8-9,12-13H2,2-3H3,(H2,22,23,25);5-6,8,11-12,14H,4,7,9-10H2,1-3H3,(H2,21,22,24)/t14-,16+;12-,14+/m00/s1
InChIKeyMXHWPNNHCBQBKL-VDYGLOEJSA-N
MW763.05 g/mol
LogP8.19
Rot. Bonds9

About N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one

N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 159698455) has the molecular formula C41H50N10OS2 and a molecular weight of 763.05 g/mol. Its IUPAC name is N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound NameN-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID159698455
Molecular FormulaC41H50N10OS2
Molecular Weight763.05 g/mol
Exact Mass762.36
IUPAC NameN-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESC#CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(C)s3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nc(C)cs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C21H25N5S.C20H25N5OS/c1-4-5-8-26-12-14(2)9-16(13-26)25-19-17-6-7-22-20(17)23-11-18(19)21-24-10-15(3)27-21;1-4-17(26)25-9-12(2)7-14(10-25)24-18-15-5-6-21-19(15)22-8-16(18)20-23-13(3)11-27-20/h1,6-7,10-11,14,16H,5,8-9,12-13H2,2-3H3,(H2,22,23,25);5-6,8,11-12,14H,4,7,9-10H2,1-3H3,(H2,21,22,24)/t14-,16+;12-,14+/m00/s1
InChIKeyMXHWPNNHCBQBKL-VDYGLOEJSA-N
XLogP8.19
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.05
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

N-[(3R)-pyrrolidin-3-yl]-2-[2-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]sulfanyl]-4-pyridinyl]thieno[3,2-d]pyrimidin-4-amine
CID 89596569
1-(2-pyrrolidin-1-ylphenyl)-3-[2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
CID 67971742
US11420966, Example 4
CID 155253859
US11420966, Example 3
CID 155253880
US11420966, Example 45
CID 155253963
US11420966, Example 35
CID 155254032
US11420966, Example 1
CID 155254089
US11420966, Example 65
CID 155254100
US11420966, Example 16
CID 155254104
5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 57916213
2-amino-N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 129228883
(3R,5S)-N-methyl-5-[[4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-3-carboxamide
CID 139339517

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one (CID 159698455) is N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one is C#CCCN1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(C)s3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nc(C)cs3)cnc3[nH]ccc23)C1.
What is the InChIKey of N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is MXHWPNNHCBQBKL-VDYGLOEJSA-N. The full InChI is InChI=1S/C21H25N5S.C20H25N5OS/c1-4-5-8-26-12-14(2)9-16(13-26)25-19-17-6-7-22-20(17)23-11-18(19)21-24-10-15(3)27-21;1-4-17(26)25-9-12(2)7-14(10-25)24-18-15-5-6-21-19(15)22-8-16(18)20-23-13(3)11-27-20/h1,6-7,10-11,14,16H,5,8-9,12-13H2,2-3H3,(H2,22,23,25);5-6,8,11-12,14H,4,7,9-10H2,1-3H3,(H2,21,22,24)/t14-,16+;12-,14+/m00/s1.
What are the key properties of N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one?
N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 763.05 g/mol, XLogP of 8.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-but-3-ynyl-5-methylpiperidin-3-yl]-5-(5-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 159698455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).