5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile

C23H21N9S — CID 70833355

IUPAC5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1cc2sccc2nc1N1CC[C@H]([C@H](CN)n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C23H21N9S/c24-8-15-7-20-18(3-6-33-20)30-23(15)31-5-2-14(11-31)19(9-25)32-12-16(10-29-32)21-17-1-4-26-22(17)28-13-27-21/h1,3-4,6-7,10,12-14,19H,2,5,9,11,25H2,(H,26,27,28)/t14-,19-/m0/s1
InChIKeyVATDKPXKIWLYMW-LIRRHRJNSA-N
MW455.55 g/mol
LogP3.33
Rot. Bonds5

About 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile

5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile (PubChem CID 70833355) has the molecular formula C23H21N9S and a molecular weight of 455.55 g/mol. Its IUPAC name is 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile
PubChem CID70833355
Molecular FormulaC23H21N9S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile
SMILESN#Cc1cc2sccc2nc1N1CC[C@H]([C@H](CN)n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C23H21N9S/c24-8-15-7-20-18(3-6-33-20)30-23(15)31-5-2-14(11-31)19(9-25)32-12-16(10-29-32)21-17-1-4-26-22(17)28-13-27-21/h1,3-4,6-7,10,12-14,19H,2,5,9,11,25H2,(H,26,27,28)/t14-,19-/m0/s1
InChIKeyVATDKPXKIWLYMW-LIRRHRJNSA-N
XLogP3.33
TPSA125.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The IUPAC name of 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile (CID 70833355) is 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The canonical SMILES for 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile is N#Cc1cc2sccc2nc1N1CC[C@H]([C@H](CN)n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile?
The InChIKey is VATDKPXKIWLYMW-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H21N9S/c24-8-15-7-20-18(3-6-33-20)30-23(15)31-5-2-14(11-31)19(9-25)32-12-16(10-29-32)21-17-1-4-26-22(17)28-13-27-21/h1,3-4,6-7,10,12-14,19H,2,5,9,11,25H2,(H,26,27,28)/t14-,19-/m0/s1.
What are the key properties of 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile?
5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile has a molecular weight of 455.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-[(1R)-2-amino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-b]pyridine-6-carbonitrile is sourced from PubChem (CID 70833355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).