3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

C27H20F2N8O — CID 130321831

IUPAC3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCC(C)(C#N)c1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)ccc1F
InChIInChI=1S/C27H20F2N8O/c1-27(2,12-30)18-10-15(5-7-19(18)28)26(38)37-21-11-16(6-8-20(21)29)36-24-17(4-3-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h3-11,13-14H,1-2H3,(H,31,36)(H,37,38)(H,32,33,34,35)
InChIKeyYTATWZWXXNIEFS-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.49
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (PubChem CID 130321831) has the molecular formula C27H20F2N8O and a molecular weight of 510.51 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
PubChem CID130321831
Molecular FormulaC27H20F2N8O
Molecular Weight510.51 g/mol
Exact Mass510.17
IUPAC Name3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
SMILESCC(C)(C#N)c1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)ccc1F
InChIInChI=1S/C27H20F2N8O/c1-27(2,12-30)18-10-15(5-7-19(18)28)26(38)37-21-11-16(6-8-20(21)29)36-24-17(4-3-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h3-11,13-14H,1-2H3,(H,31,36)(H,37,38)(H,32,33,34,35)
InChIKeyYTATWZWXXNIEFS-UHFFFAOYSA-N
XLogP5.49
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide (CID 130321831) is 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is CC(C)(C#N)c1cc(C(=O)Nc2cc(Nc3ncccc3-c3ncnc4nc[nH]c34)ccc2F)ccc1F.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
The InChIKey is YTATWZWXXNIEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8O/c1-27(2,12-30)18-10-15(5-7-19(18)28)26(38)37-21-11-16(6-8-20(21)29)36-24-17(4-3-9-31-24)22-23-25(34-13-32-22)35-14-33-23/h3-11,13-14H,1-2H3,(H,31,36)(H,37,38)(H,32,33,34,35).
What are the key properties of 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide has a molecular weight of 510.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-4-fluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 130321831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).