propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C21H22ClN7O2 — CID 44622383

IUPACpropan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(Cl)nc4C#N)ncnc32)CC1
InChIInChI=1S/C21H22ClN7O2/c1-13(2)31-21(30)28-8-5-14(6-9-28)29-10-7-15-19(24-12-25-20(15)29)27-16-3-4-18(22)26-17(16)11-23/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3,(H,24,25,27)
InChIKeyJPOZWICXPSFMOT-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.28
Rot. Bonds4

About propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 44622383) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID44622383
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Namepropan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(Cl)nc4C#N)ncnc32)CC1
InChIInChI=1S/C21H22ClN7O2/c1-13(2)31-21(30)28-8-5-14(6-9-28)29-10-7-15-19(24-12-25-20(15)29)27-16-3-4-18(22)26-17(16)11-23/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3,(H,24,25,27)
InChIKeyJPOZWICXPSFMOT-UHFFFAOYSA-N
XLogP4.28
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 44622383) is propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(Cl)nc4C#N)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is JPOZWICXPSFMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-13(2)31-21(30)28-8-5-14(6-9-28)29-10-7-15-19(24-12-25-20(15)29)27-16-3-4-18(22)26-17(16)11-23/h3-4,7,10,12-14H,5-6,8-9H2,1-2H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 439.91 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(6-chloro-2-cyano-3-pyridinyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44622383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).