(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

About (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 138627913) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

Compound Name	(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
PubChem CID	138627913
Molecular Formula	C24H31N9O2
Molecular Weight	477.57 g/mol
Exact Mass	477.26
IUPAC Name	(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
SMILES	N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CC[C@H](O)C2)CC1
InChI	InChI=1S/C24H31N9O2/c25-6-2-1-3-19(30-9-11-31(12-10-30)24(35)32-8-5-20(34)16-32)15-33-14-18(13-29-33)22-21-4-7-26-23(21)28-17-27-22/h4,7,13-14,17,19-20,34H,1-3,5,8-12,15-16H2,(H,26,27,28)/t19-,20-/m0/s1
InChIKey	SXAMWGCUMUUHAW-PMACEKPBSA-N
XLogP	1.69
TPSA	130.20 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The IUPAC name of (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 138627913) is (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

What is the SMILES notation for (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The canonical SMILES for (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is N#CCCC[C@@H](Cn1cc(-c2ncnc3[nH]ccc23)cn1)N1CCN(C(=O)N2CC[C@H](O)C2)CC1.

What is the InChIKey of (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The InChIKey is SXAMWGCUMUUHAW-PMACEKPBSA-N. The full InChI is InChI=1S/C24H31N9O2/c25-6-2-1-3-19(30-9-11-31(12-10-30)24(35)32-8-5-20(34)16-32)15-33-14-18(13-29-33)22-21-4-7-26-23(21)28-17-27-22/h4,7,13-14,17,19-20,34H,1-3,5,8-12,15-16H2,(H,26,27,28)/t19-,20-/m0/s1.

What are the key properties of (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

(5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 477.57 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]piperazin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 138627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).