3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile

C17H20F2N6O — CID 129267532

IUPAC3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile
SMILESCCCCC1(CNc2ncnc3[nH]ccc23)N(C(=O)CC#N)CC1(F)F
InChIInChI=1S/C17H20F2N6O/c1-2-3-6-16(17(18,19)10-25(16)13(26)4-7-20)9-22-15-12-5-8-21-14(12)23-11-24-15/h5,8,11H,2-4,6,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyNSAUEVUMTCOWFN-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.69
Rot. Bonds7

About 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile

3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile (PubChem CID 129267532) has the molecular formula C17H20F2N6O and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile
PubChem CID129267532
Molecular FormulaC17H20F2N6O
Molecular Weight362.38 g/mol
Exact Mass362.17
IUPAC Name3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile
SMILESCCCCC1(CNc2ncnc3[nH]ccc23)N(C(=O)CC#N)CC1(F)F
InChIInChI=1S/C17H20F2N6O/c1-2-3-6-16(17(18,19)10-25(16)13(26)4-7-20)9-22-15-12-5-8-21-14(12)23-11-24-15/h5,8,11H,2-4,6,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyNSAUEVUMTCOWFN-UHFFFAOYSA-N
XLogP2.69
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile (CID 129267532) is 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile is CCCCC1(CNc2ncnc3[nH]ccc23)N(C(=O)CC#N)CC1(F)F.
What is the InChIKey of 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile?
The InChIKey is NSAUEVUMTCOWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O/c1-2-3-6-16(17(18,19)10-25(16)13(26)4-7-20)9-22-15-12-5-8-21-14(12)23-11-24-15/h5,8,11H,2-4,6,9-10H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile?
3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile has a molecular weight of 362.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-3,3-difluoro-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]azetidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 129267532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).